MiMeDB: Showing metabocard for 2-Monopalmitin (MMDBc0031693)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:44:39 UTC

Update Date

2022-08-31 18:23:32 UTC

Metabolite ID

MMDBc0031693

Metabolite Identification

Common Name

2-Monopalmitin

Description

2-monopalmitin is a member of the chemical class known as Monoacylglycerols. These are glycerides consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. (inferred from compound structure). It is a monoacylglycerol with an acyl chain length of 16 carbons. 2-monoacylglycerols (2-MG) are produced in eukaryotes by lipoprotein lipase (LPL) hydrolysos of triacylgycerols.

Structure

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

HMDB0011533
     RDKit          3D
MG(0:0/16:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9589   -0.5484    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -0.8481    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.4382    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -0.5550    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.7650    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.6897    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.0233    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.0547   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.2961   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.1133   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.4157   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.2225   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.5571   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.7855   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.4474   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.6643   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.3345    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -1.0460   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2991    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    0.1849   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    0.9413    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -1.2755    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -1.7900    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -0.2863    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370   -1.4881    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287    0.2925    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400    0.0592    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.6011    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.7875    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.3651    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.1065    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.4130    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.2965    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    1.4182    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    0.2050   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.7693   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0915    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.4194    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.5685   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.6563   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.1551   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    1.8886   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    2.3229    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    3.1155   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.9735   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    0.4458   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1718   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.5343   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.2606   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.4568   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.4613   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.6778   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -2.4706   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.5860   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.5307    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.8197   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.7004   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    1.3453   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -2.0854    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -0.7548    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -1.0917    2.9581 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END


  Mrv1652303302019432D          

 24 23  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5651   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7085   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4229   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5663   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9953   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7097   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.1303    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031693

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

> <INCHI_KEY>
BBNYCLAREVXOSG-UHFFFAOYSA-N

> <FORMULA>
C19H38O4

> <MOLECULAR_WEIGHT>
330.5026

> <EXACT_MASS>
330.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12379609166929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl hexadecanoate

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.082039879666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
94.10749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011533
     RDKit          3D
MG(0:0/16:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9589   -0.5484    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -0.8481    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.4382    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -0.5550    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.7650    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.6897    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.0233    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.0547   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.2961   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.1133   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.4157   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.2225   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.5571   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.7855   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.4474   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.6643   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.3345    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -1.0460   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2991    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    0.1849   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    0.9413    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -1.2755    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -1.7900    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -0.2863    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370   -1.4881    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287    0.2925    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400    0.0592    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.6011    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.7875    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.3651    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.1065    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.4130    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.2965    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    1.4182    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    0.2050   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.7693   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0915    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.4194    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.5685   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.6563   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.1551   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    1.8886   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    2.3229    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    3.1155   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.9735   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    0.4458   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1718   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.5343   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.2606   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.4568   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.4613   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.6778   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -2.4706   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.5860   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.5307    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.8197   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.7004   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    1.3453   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -2.0854    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -0.7548    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -1.0917    2.9581 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      41.840 -12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.579 -13.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.319 -12.942   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.100 -13.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.059 -13.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.727 -14.733   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.546 -14.789   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      18.388 -14.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.722 -15.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.055 -14.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.389 -15.503   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.723 -14.733   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.056 -15.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.390 -14.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.724 -15.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.057 -14.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.391 -15.503   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.725 -14.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.058 -15.503   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.392 -14.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.726 -15.503   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.059 -14.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.393 -15.503   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      38.393 -17.043   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    2   23                                                       
CONECT    7    2                                                            
CONECT    8    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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    6   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0011533
HETATM    1  C1  UNL     1      -7.959  -0.548   2.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.174  -0.848   0.939  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.825  -1.438   1.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.933  -0.555   2.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.642   0.765   1.417  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.955   0.690   0.074  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.626  -0.023   0.164  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.015  -0.055  -1.220  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.770   1.296  -1.809  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.851   2.113  -0.960  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.477   1.416  -0.808  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.089   1.222  -2.157  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.452   0.557  -2.019  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.301  -0.785  -1.370  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.651  -1.447  -1.264  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.538  -0.664  -0.401  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.140   0.334   0.221  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.863  -1.046  -0.269  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.717  -0.299   0.559  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.878   0.185  -0.289  1.00  0.00           C  
HETATM   21  O3  UNL     1       8.775   0.941   0.480  1.00  0.00           O  
HETATM   22  C19 UNL     1       7.247  -1.275   1.617  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.173  -1.790   2.332  1.00  0.00           O  
HETATM   24  H1  UNL     1      -8.997  -0.286   1.886  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.037  -1.488   2.774  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.529   0.292   2.774  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.140   0.059   0.309  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.758  -1.601   0.366  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.396  -1.787   0.272  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.006  -2.365   1.830  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.965  -1.106   2.155  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.345  -0.413   3.024  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.927   1.297   2.099  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.536   1.418   1.369  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.542   0.205  -0.703  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.817   1.769  -0.231  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.872  -1.091   0.409  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.947   0.419   0.911  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.788  -0.569  -1.880  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.091  -0.656  -1.286  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.415   1.155  -2.844  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.715   1.889  -1.921  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.320   2.323   0.038  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.662   3.116  -1.448  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.151   1.973  -0.112  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.257   0.446  -0.320  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.210   2.172  -2.711  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.471   0.534  -2.788  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.114   1.261  -1.518  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.840   0.457  -3.075  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.665  -1.461  -1.976  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.852  -0.678  -0.357  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.527  -2.471  -0.824  1.00  0.00           H  
HETATM   54  H31 UNL     1       4.104  -1.586  -2.272  1.00  0.00           H  
HETATM   55  H32 UNL     1       6.168   0.531   1.007  1.00  0.00           H  
HETATM   56  H33 UNL     1       7.482   0.820  -1.096  1.00  0.00           H  
HETATM   57  H34 UNL     1       8.411  -0.700  -0.685  1.00  0.00           H  
HETATM   58  H35 UNL     1       9.427   1.345  -0.142  1.00  0.00           H  
HETATM   59  H36 UNL     1       7.754  -2.085   1.044  1.00  0.00           H  
HETATM   60  H37 UNL     1       7.949  -0.755   2.303  1.00  0.00           H  
HETATM   61  H38 UNL     1       5.871  -1.092   2.958  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   22   55
CONECT   20   21   56   57
CONECT   21   58
CONECT   22   23   59   60
CONECT   23   61
END

HMDB0011533
     RDKit          3D
MG(0:0/16:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9589   -0.5484    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -0.8481    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.4382    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329   -0.5550    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.7650    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.6897    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.0233    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.0547   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.2961   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    2.1133   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.4157   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.2225   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.5571   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.7855   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.4474   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.6643   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.3345    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -1.0460   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2991    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    0.1849   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    0.9413    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -1.2755    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -1.7900    2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9967   -0.2863    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0370   -1.4881    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287    0.2925    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400    0.0592    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578   -1.6011    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.7875    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -2.3651    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.1065    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.4130    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.2965    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    1.4182    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    0.2050   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.7693   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0915    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.4194    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.5685   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.6563   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.1551   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    1.8886   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    2.3229    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    3.1155   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.9735   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    0.4458   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1718   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.5343   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.2606   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.4568   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.4613   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.6778   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -2.4706   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.5860   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.5307    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.8197   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.7004   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    1.3453   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -2.0854    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -0.7548    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -1.0917    2.9581 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl palmitate	ChEBI
2-Hexadecanoylglycerol	ChEBI
2-Monopalmitin	ChEBI
2-Monopalmitoylglycerol	ChEBI
2-O-Palmitoylglycerol	ChEBI
MG (0:0/16:0/0:0)	ChEBI
1,3-Dihydroxypropan-2-yl palmitic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-Hexadecanoyl-rac-glycerol	HMDB
2-Palmitoyl-glycerol	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/16:0)	HMDB
MAG(16:0)	HMDB
MG(0:0/16:0)	HMDB
MG(16:0)	HMDB
2-Palm-GL	HMDB
2-Palmitoylglycerol	MeSH

Molecular Formula

C₁₉H₃₈O₄

Average Mass

330.5026

Monoisotopic Mass

330.277009704

IUPAC Name

1,3-dihydroxypropan-2-yl hexadecanoate

Traditional Name

1,3-dihydroxypropan-2-yl hexadecanoate

CAS Registry Number

23470-00-0

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3

InChI Key

BBNYCLAREVXOSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

2-monoacylglycerols

Alternative Parents

Substituents

2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-monoglyceride (CHEBI:75455 )
Monoacylglycerols (LMGL01010025 )
a monoacylglycerol (CPD66-43 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	5.77	ALOGPS
logP	5.08	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	94.11 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Feces
Urine

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191984	Monoglyceride lipase	Enzyme	Q99685	Homo_sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo_sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo_sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo_sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo_sapiens
MMDBp0194109	Lysophosphatidic acid phosphatase type 6	Enzyme	Q9NPH0	Homo_sapiens
MMDBp0195471	Acylglycerol kinase, mitochondrial	Unknown	Q53H12	Homo_sapiens
MMDBp0196461	Ectonucleotide pyrophosphatase/phosphodiesterase family member 6	Enzyme	Q6UWR7	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human All Tissues	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	28587349
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0011533

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003077

KNApSAcK ID

Not Available

Chemspider ID

110006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123409

PDB ID

Not Available

ChEBI ID

75455

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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 ]
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 ]
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.

Showing metabocard for 2-Monopalmitin (MMDBc0031693)

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