MiMeDB: Showing metabocard for N-eicosanoylsphinganine (MMDBc0054584)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:19:24 UTC

Update Date

2022-08-27 03:25:20 UTC

MiMeDB ID

MMDBc0054584

Metabolite Identification

Common Name

N-eicosanoylsphinganine

Description

Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935 ) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372 ). Is key in the biosynthesis of glycosphingolipids and gangliosides.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241201532D          

 42 41  0  0  1  0            999 V2000
   19.1778   -3.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4587   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7488   -3.3474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0298   -2.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3199   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6009   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1720   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4621   -3.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7431   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6044   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1755   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0206   -2.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581   -4.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6133   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0423   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7567   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1857   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0436   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0436   -5.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 20  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

HMDB0011764
     RDKit          3D
Cer(d18:0/20:0)
119118  0  0  0  0  0  0  0  0999 V2000
   16.0818    2.7230    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7427    3.4539    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7427    2.2815    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3358    2.8097    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3472    1.7021    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5952    0.8486   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182   -0.2968   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370   -1.1855    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -2.3846    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926   -2.4263   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -1.8213    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -0.3196    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.3309   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    0.1160   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.8676    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    0.7879   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -0.3979   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -1.7722   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.6894   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.3077    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.0824    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -2.3089    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.3097   -0.4762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2608   -3.6663   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -3.5974   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.6714    0.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0441   -1.9080   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -0.2104    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    0.6699    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    0.5329    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -0.6643    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -1.1085   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2523   -0.2989   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0930    0.2448    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3868    0.9384    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1847   -0.0618   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4917    0.1575   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6273    0.5068   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6248    1.8284    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8607    1.8707    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0991    1.6141    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3496    2.5723   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0722    1.8556   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9115    3.4001    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2441    2.3470    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4991    3.9677    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6256    4.0254   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8788    1.7555    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462    1.5895   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4971    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4342    1.1264    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6332    0.4869   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607   -0.9364   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    0.1617   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   -1.4534    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5893    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2565   -3.1051   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192   -3.0026    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -3.5566   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -2.1779   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084   -2.3439    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -2.1304    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    0.1218    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.1094    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.4049   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -0.1949   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.5334   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -0.9535   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    1.9016    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    0.3945    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.6455    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.1968   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.2867   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9916   -1.8749    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -1.6009   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.3287   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -4.1380   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.6019   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -2.2183    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4479   -0.2738    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.2805    3.1259   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
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 42119  1  0
M  END


  Mrv0541 02241201532D          

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   14.8911   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7431   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0436   -5.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
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 41 20  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054584

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1

> <INCHI_KEY>
ZWAUSWHRQBSECP-PQQNNWGCSA-N

> <FORMULA>
C38H77NO3

> <MOLECULAR_WEIGHT>
596.0229

> <EXACT_MASS>
595.590345335

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.31862672265015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
12.849644000333335

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572939391

> <JCHEM_PKA_STRONGEST_BASIC>
0.033682907246806226

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
183.21710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20DH cer

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011764
     RDKit          3D
Cer(d18:0/20:0)
119118  0  0  0  0  0  0  0  0999 V2000
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   14.7427    3.4539    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4927   -2.0600    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723   -1.5405   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    0.5874   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790   -0.9638   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4628   -0.4850    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5641    1.0573    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    1.7718   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8254    1.3537    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5548   -0.5054   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1902   -1.0243    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8178   -0.7933   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4225    0.9613   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7513   -0.3421    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5602    0.4297   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6977    2.6153   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7911    2.0897    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6983    1.1091    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8711    2.9145    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9613    1.7281    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1485    0.5529    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4462    2.0486   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5517    3.3482   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2805    3.1259   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
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  4 50  1  0
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  5 52  1  0
  5 53  1  0
  6 54  1  0
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  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
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 10 63  1  0
 11 64  1  0
 11 65  1  0
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 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
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 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  0
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 41115  1  0
 41116  1  0
 42117  1  0
 42118  1  0
 42119  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      35.799  -6.219   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      34.456  -5.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.131  -6.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.789  -5.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.464  -6.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.122  -5.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.797  -6.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.454  -5.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.129  -6.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.787  -5.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.462  -6.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.120  -5.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.795  -6.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.453  -5.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.128  -6.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.785  -5.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.460  -6.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.118  -5.702   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.772  -3.953   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      33.148  -7.788   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.793  -6.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.475  -7.788   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.808  -8.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.142  -7.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.476  -8.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.809  -7.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.143  -8.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.477  -7.788   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.810  -8.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.144  -7.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.478  -8.558   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.811  -7.788   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.145  -8.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.479  -7.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.813  -8.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.146  -7.788   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.480  -8.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.814  -7.788   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.147  -8.558   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.481  -7.788   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.815  -8.558   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      31.815 -10.098   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21                                                       
CONECT   19    4                                                            
CONECT   20    3   41                                                       
CONECT   21   18                                                            
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   20   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0011764
HETATM    1  C1  UNL     1      16.082   2.723   0.724  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.743   3.454   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.743   2.281   0.553  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.336   2.810   0.417  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.347   1.702   0.356  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.595   0.849  -0.849  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.618  -0.297  -1.028  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.537  -1.186   0.143  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.725  -2.385   0.118  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.293  -2.426  -0.099  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.299  -1.821   0.798  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.283  -0.320   0.947  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.985   0.331  -0.372  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.572   0.116  -0.818  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.598   0.868   0.096  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.219   0.788  -0.473  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.394  -0.398  -0.371  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.897  -1.772  -0.499  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.706  -2.689  -0.616  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.706  -2.308   0.548  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.223  -2.082   1.611  1.00  0.00           O  
HETATM   22  N1  UNL     1      -0.550  -2.309   0.035  1.00  0.00           N  
HETATM   23  C21 UNL     1      -1.804  -2.310  -0.476  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.261  -3.666  -0.990  1.00  0.00           C  
HETATM   25  O2  UNL     1      -3.501  -3.597  -1.535  1.00  0.00           O  
HETATM   26  C23 UNL     1      -3.009  -1.671   0.256  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.044  -1.908  -0.691  1.00  0.00           O  
HETATM   28  C24 UNL     1      -2.805  -0.210   0.360  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.805   0.670   0.987  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.192   0.533   0.359  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.963  -0.664   0.789  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.080  -1.108  -0.012  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.252  -0.299  -0.366  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.093   0.245   0.716  1.00  0.00           C  
HETATM   35  C31 UNL     1     -10.387   0.938   0.158  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.185  -0.062  -0.559  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.492   0.157  -1.142  1.00  0.00           C  
HETATM   38  C34 UNL     1     -13.627   0.507  -0.274  1.00  0.00           C  
HETATM   39  C35 UNL     1     -13.625   1.828   0.382  1.00  0.00           C  
HETATM   40  C36 UNL     1     -14.861   1.871   1.297  1.00  0.00           C  
HETATM   41  C37 UNL     1     -16.099   1.614   0.535  1.00  0.00           C  
HETATM   42  C38 UNL     1     -16.350   2.572  -0.554  1.00  0.00           C  
HETATM   43  H1  UNL     1      16.072   1.856  -0.010  1.00  0.00           H  
HETATM   44  H2  UNL     1      16.911   3.400   0.393  1.00  0.00           H  
HETATM   45  H3  UNL     1      16.244   2.347   1.726  1.00  0.00           H  
HETATM   46  H4  UNL     1      14.499   3.968   1.541  1.00  0.00           H  
HETATM   47  H5  UNL     1      14.626   4.025  -0.332  1.00  0.00           H  
HETATM   48  H6  UNL     1      13.879   1.755   1.513  1.00  0.00           H  
HETATM   49  H7  UNL     1      14.046   1.590  -0.256  1.00  0.00           H  
HETATM   50  H8  UNL     1      12.103   3.497   1.257  1.00  0.00           H  
HETATM   51  H9  UNL     1      12.309   3.369  -0.566  1.00  0.00           H  
HETATM   52  H10 UNL     1      10.309   2.130   0.298  1.00  0.00           H  
HETATM   53  H11 UNL     1      11.434   1.126   1.332  1.00  0.00           H  
HETATM   54  H12 UNL     1      11.470   1.544  -1.739  1.00  0.00           H  
HETATM   55  H13 UNL     1      12.633   0.487  -0.880  1.00  0.00           H  
HETATM   56  H14 UNL     1      11.061  -0.936  -1.872  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.711   0.162  -1.403  1.00  0.00           H  
HETATM   58  H16 UNL     1      11.659  -1.453   0.347  1.00  0.00           H  
HETATM   59  H17 UNL     1      10.331  -0.589   1.110  1.00  0.00           H  
HETATM   60  H18 UNL     1      10.257  -3.105  -0.620  1.00  0.00           H  
HETATM   61  H19 UNL     1       9.919  -3.003   1.093  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.021  -3.557  -0.122  1.00  0.00           H  
HETATM   63  H21 UNL     1       8.002  -2.178  -1.157  1.00  0.00           H  
HETATM   64  H22 UNL     1       7.308  -2.344   1.811  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.286  -2.130   0.397  1.00  0.00           H  
HETATM   66  H24 UNL     1       8.152   0.122   1.385  1.00  0.00           H  
HETATM   67  H25 UNL     1       6.434  -0.109   1.680  1.00  0.00           H  
HETATM   68  H26 UNL     1       7.249   1.405  -0.374  1.00  0.00           H  
HETATM   69  H27 UNL     1       7.591  -0.195  -1.186  1.00  0.00           H  
HETATM   70  H28 UNL     1       5.389   0.533  -1.876  1.00  0.00           H  
HETATM   71  H29 UNL     1       5.399  -0.954  -0.922  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.933   1.902   0.223  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.581   0.394   1.110  1.00  0.00           H  
HETATM   74  H32 UNL     1       2.605   1.645   0.036  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.265   1.197  -1.545  1.00  0.00           H  
HETATM   76  H34 UNL     1       1.588  -0.287  -1.208  1.00  0.00           H  
HETATM   77  H35 UNL     1       1.719  -0.356   0.547  1.00  0.00           H  
HETATM   78  H36 UNL     1       3.547  -2.105   0.371  1.00  0.00           H  
HETATM   79  H37 UNL     1       3.472  -1.989  -1.461  1.00  0.00           H  
HETATM   80  H38 UNL     1       1.252  -2.505  -1.571  1.00  0.00           H  
HETATM   81  H39 UNL     1       2.030  -3.721  -0.428  1.00  0.00           H  
HETATM   82  H40 UNL     1      -0.992  -1.875   1.289  1.00  0.00           H  
HETATM   83  H41 UNL     1      -1.819  -1.601  -1.419  1.00  0.00           H  
HETATM   84  H42 UNL     1      -2.274  -4.329  -0.052  1.00  0.00           H  
HETATM   85  H43 UNL     1      -1.487  -4.138  -1.616  1.00  0.00           H  
HETATM   86  H44 UNL     1      -3.544  -3.602  -2.530  1.00  0.00           H  
HETATM   87  H45 UNL     1      -3.165  -2.218   1.157  1.00  0.00           H  
HETATM   88  H46 UNL     1      -3.802  -1.312  -1.476  1.00  0.00           H  
HETATM   89  H47 UNL     1      -2.587   0.239  -0.654  1.00  0.00           H  
HETATM   90  H48 UNL     1      -1.823  -0.010   0.911  1.00  0.00           H  
HETATM   91  H49 UNL     1      -3.512   1.718   0.766  1.00  0.00           H  
HETATM   92  H50 UNL     1      -3.874   0.588   2.094  1.00  0.00           H  
HETATM   93  H51 UNL     1      -5.104   0.539  -0.733  1.00  0.00           H  
HETATM   94  H52 UNL     1      -5.797   1.466   0.600  1.00  0.00           H  
HETATM   95  H53 UNL     1      -6.448  -0.274   1.835  1.00  0.00           H  
HETATM   96  H54 UNL     1      -5.362  -1.473   1.234  1.00  0.00           H  
HETATM   97  H55 UNL     1      -7.493  -2.060   0.509  1.00  0.00           H  
HETATM   98  H56 UNL     1      -6.672  -1.541  -1.004  1.00  0.00           H  
HETATM   99  H57 UNL     1      -7.966   0.587  -1.038  1.00  0.00           H  
HETATM  100  H58 UNL     1      -8.879  -0.964  -1.051  1.00  0.00           H  
HETATM  101  H59 UNL     1      -9.463  -0.485   1.460  1.00  0.00           H  
HETATM  102  H60 UNL     1      -8.564   1.057   1.272  1.00  0.00           H  
HETATM  103  H61 UNL     1     -10.017   1.772  -0.526  1.00  0.00           H  
HETATM  104  H62 UNL     1     -10.825   1.354   1.057  1.00  0.00           H  
HETATM  105  H63 UNL     1     -10.555  -0.505  -1.439  1.00  0.00           H  
HETATM  106  H64 UNL     1     -11.190  -1.024   0.115  1.00  0.00           H  
HETATM  107  H65 UNL     1     -12.818  -0.793  -1.744  1.00  0.00           H  
HETATM  108  H66 UNL     1     -12.423   0.961  -1.973  1.00  0.00           H  
HETATM  109  H67 UNL     1     -13.751  -0.342   0.498  1.00  0.00           H  
HETATM  110  H68 UNL     1     -14.560   0.430  -0.931  1.00  0.00           H  
HETATM  111  H69 UNL     1     -13.698   2.615  -0.424  1.00  0.00           H  
HETATM  112  H70 UNL     1     -12.791   2.090   0.992  1.00  0.00           H  
HETATM  113  H71 UNL     1     -14.698   1.109   2.089  1.00  0.00           H  
HETATM  114  H72 UNL     1     -14.871   2.914   1.722  1.00  0.00           H  
HETATM  115  H73 UNL     1     -16.961   1.728   1.277  1.00  0.00           H  
HETATM  116  H74 UNL     1     -16.148   0.553   0.205  1.00  0.00           H  
HETATM  117  H75 UNL     1     -16.446   2.049  -1.541  1.00  0.00           H  
HETATM  118  H76 UNL     1     -15.552   3.348  -0.687  1.00  0.00           H  
HETATM  119  H77 UNL     1     -17.281   3.126  -0.361  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21   21   22
CONECT   22   23   82
CONECT   23   24   26   83
CONECT   24   25   84   85
CONECT   25   86
CONECT   26   27   28   87
CONECT   27   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42  115  116
CONECT   42  117  118  119
END

HMDB0011764
     RDKit          3D
Cer(d18:0/20:0)
119118  0  0  0  0  0  0  0  0999 V2000
   16.0818    2.7230    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7427    3.4539    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7427    2.2815    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3358    2.8097    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3472    1.7021    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5952    0.8486   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182   -0.2968   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370   -1.1855    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -2.3846    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926   -2.4263   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -1.8213    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -0.3196    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.3309   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    0.1160   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    0.8676    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    0.7879   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -0.3979   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -1.7722   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.6894   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.3077    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.0824    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -2.3089    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.3097   -0.4762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2608   -3.6663   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -3.5974   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.6714    0.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0441   -1.9080   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -0.2104    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    0.6699    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    0.5329    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -0.6643    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -1.1085   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2523   -0.2989   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0930    0.2448    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3868    0.9384    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1847   -0.0618   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4917    0.1575   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6273    0.5068   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6248    1.8284    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8607    1.8707    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0991    1.6141    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3496    2.5723   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0722    1.8556   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9115    3.4001    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2441    2.3470    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4991    3.9677    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6256    4.0254   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8788    1.7555    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462    1.5895   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4971    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092    3.3690   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    2.1295    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4342    1.1264    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4699    1.5441   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    0.4869   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607   -0.9364   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    0.1617   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   -1.4534    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5893    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2565   -3.1051   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192   -3.0026    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -3.5566   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -2.1779   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084   -2.3439    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -2.1304    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    0.1218    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.1094    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.4049   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -0.1949   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.5334   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -0.9535   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    1.9016    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    0.3945    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.6455    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.1968   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.2867   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -0.3565    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -2.1055    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -1.9895   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -2.5047   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -3.7209   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.8749    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -1.6009   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.3287   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -4.1380   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.6019   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -2.2183    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -1.3124   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 42118  1  0
 42119  1  0
M  END

Synonyms

Value	Source
C20DH Cer	ChEBI
DHC-a 18:0/20:0	ChEBI
N-(Eicosanoyl)-dihydroceramide	ChEBI
N-(Eicosanoyl)-sphinganine	ChEBI
N-[(2S,3R)-1,3-Dihydroxyoctadecan-2-yl]eicosanamide	ChEBI
N-Eicosanoyldihydroceramide	ChEBI
N-Eicosanoyldihydrosphingosine	ChEBI
N-Icosanoyldihydroceramide	ChEBI
N-Icosanoyldihydrosphingosine	ChEBI
N-Icosanoylsphinganine	ChEBI
Ceramide	MetBuilder
Ceramide(D18:0/20:0)	MetBuilder
N-(Eicosanoyl)-dihydrosphingosine	MetBuilder
N-(Eicosanoyl)-D-erythro-sphinganine	MetBuilder

Chemical Formula

C₃₈H₇₇NO₃

Average Molecular Weight

596.0229

Monoisotopic Molecular Weight

595.590345335

IUPAC Name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide

Traditional Name

C20DH cer

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1

InChI Key

ZWAUSWHRQBSECP-PQQNNWGCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

Long-chain ceramide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dihydroceramide (CHEBI:67027 )
N-acylsphinganines (dihydroceramides) (LMSP02020009 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.94	ALOGPS
logP	12.85	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	0.034	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	183.22 m³·mol⁻¹	ChemAxon
Polarizability	82.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0zg0-5034879000-afbd073f013e0f7aa68e	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Cer(d18:0/20:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000090000-27fa7157e2d7117463bd	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0050090000-3a89ea12e565b5a87c00	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-017i-0090050000-cf2483328fb1d9aa0f58	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000009000-773a56d432b1704f630d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000009000-773a56d432b1704f630d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000091000-201167f6d50fdf029c37	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000090000-9127dcf3624cc503b5cc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0050090000-0cb8327725944c036296	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-017i-0090050000-d205bae079950348612b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000090000-fd1c1b49795e23e66d9d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0010090000-5693affe4dad5df502ee	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03do-0031090000-536bb488e412cfa71de9	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x00007f08e8296ab0>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.089	0.001				Adult (>18 years old)	Both	Normal	HMDB	20671299	details

External Links

HMDB ID

HMDB0011764

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028434

KNApSAcK ID

Not Available

Chemspider ID

4446687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283574

PDB ID

Not Available

ChEBI ID

67027

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bowser PA, Gray GM: Sphingomyelinase in pig and human epidermis. J Invest Dermatol. 1978 Jun;70(6):331-5. doi: 10.1111/1523-1747.ep12543516. [PubMed:25935 ]
Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. doi: 10.1016/s0968-0004(00)88961-6. [PubMed:7701566 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Tserng KY, Griffin RL: Ceramide metabolite, not intact ceramide molecule, may be responsible for cellular toxicity. Biochem J. 2004 Jun 15;380(Pt 3):715-22. doi: 10.1042/BJ20031733. [PubMed:14998372 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Pruett ST, Bushnev A, Hagedorn K, Adiga M, Haynes CA, Sullards MC, Liotta DC, Merrill AH Jr: Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols. J Lipid Res. 2008 Aug;49(8):1621-39. doi: 10.1194/jlr.R800012-JLR200. Epub 2008 May 21. [PubMed:18499644 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.

Showing metabocard for N-eicosanoylsphinganine (MMDBc0054584)

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