Showing metabocard for PS(19:iso/19:0cycv8c) (MMDBc0031423)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:48:26 UTC
Update Date2022-08-31 18:10:32 UTC
Metabolite IDMMDBc0031423
Metabolite Identification
Common NamePS(19:iso/19:0cycv8c)
DescriptionPS(19:iso/19:0cycv8c) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms.. PS(19:iso/19:0cycv8c), in particular, consists of one 17-methylocatdecanoyl chain to the C-1 atom, and one heptadec-11-12-cyclo-anoyl to the C-2 atom. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups, i.e. the phosphate moiety, the amino group and the carboxyl function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be27db538>


  Mrv0541 10241215422D          

 56 56  0  0  1  0            999 V2000
   32.9624   -7.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624   -7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.8296    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.2164   -7.8296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.5664   -7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.9624  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1046  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9612   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2467  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5322   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8177  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3888  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6743   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5309  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8164   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8203  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5348   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2493  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9637   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6782  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3927   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1072  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8216   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5361  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2506   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0756   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7900  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5045   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2190  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9335   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6479  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3624   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -5.7671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   31.5335   -7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  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  2  0  0  0  0
 13 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 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
 30 32  1  0  0  0  0
 10 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  CHG  2   6  -1  55  -1
M  END
Download

3D MOL for #<Metabolite:0x0000560be27db538>

Download
3D SDF for #<Metabolite:0x0000560be27db538>

  Mrv0541 10241215422D          

 56 56  0  0  1  0            999 V2000
   32.9624   -7.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624   -7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.8296    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.2164   -7.8296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.5664   -7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.9624  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1046  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9612   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2467  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5322   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8177  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3888  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6743   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5309  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8164   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8203  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5348   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2493  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9637   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6782  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3927   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1072  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8216   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5361  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2506   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0756   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7900  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5045   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2190  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9335   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6479  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3624   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -5.7671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   31.5335   -7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  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  2  0  0  0  0
 13 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
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 20 21  1  0  0  0  0
 21 22  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
 30 32  1  0  0  0  0
 10 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  CHG  2   6  -1  55  -1
M  END
> <DATABASE_ID>
MMDBc0031423

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO10P/c1-4-5-6-24-29-38-33-39(38)30-25-20-16-14-18-22-27-32-43(47)55-40(35-53-56(50,51)54-36-41(45)44(48)49)34-52-42(46)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-37(2)3/h37-41H,4-36,45H2,1-3H3,(H,48,49)(H,50,51)/p-2/t38?,39?,40-,41?/m1/s1

> <INCHI_KEY>
AYKOVCVPEIUPCM-JIGNOSLQSA-L

> <FORMULA>
C44H82NO10P

> <MOLECULAR_WEIGHT>
816.0963

> <EXACT_MASS>
815.567634361

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
97.58717733896276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
11.224544146899273

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839601565545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
177.34

> <JCHEM_REFRACTIVITY>
232.19580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560be27db538>
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PDB for #<Metabolite:0x0000560be27db538>
HEADER    PROTEIN                                 24-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-12         0                                  
HETATM    1  N   UNK     0      61.530 -14.615   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      61.530 -13.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      62.864 -12.305   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      64.197 -13.075   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      64.197 -14.615   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      65.737 -14.615   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      62.657 -14.615   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      64.197 -16.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      62.864 -16.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      62.864 -18.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      61.530 -19.235   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      60.196 -18.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      58.863 -19.235   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      58.863 -20.775   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      57.529 -18.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      56.195 -19.235   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.862 -18.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.528 -19.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.194 -18.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      50.861 -19.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.527 -18.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.193 -19.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.859 -18.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.526 -19.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.192 -18.465   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.858 -19.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.525 -18.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.191 -19.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.857 -18.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.524 -19.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.190 -18.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.524 -20.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      64.197 -19.235   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      65.531 -18.465   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      65.531 -16.925   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      66.865 -19.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      68.198 -18.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      69.532 -19.235   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.866 -18.465   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      72.199 -19.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      73.533 -18.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.867 -19.235   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      76.200 -18.465   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      77.534 -19.235   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      78.868 -18.465   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      79.638 -17.132   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      80.408 -18.465   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      81.741 -19.235   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      83.075 -18.465   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      84.409 -19.235   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      85.743 -18.465   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      87.076 -19.235   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      88.410 -18.465   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.196 -12.305   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      60.196 -10.765   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      58.863 -13.075   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   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   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   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   10   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   47                                                       
CONECT   47   46   45   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54    2   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

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3D PDB for #<Metabolite:0x0000560be27db538>
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SMILES for #<Metabolite:0x0000560be27db538>
CCCCCCC1CC1CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
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INCHI for #<Metabolite:0x0000560be27db538>
InChI=1S/C44H84NO10P/c1-4-5-6-24-29-38-33-39(38)30-25-20-16-14-18-22-27-32-43(47)55-40(35-53-56(50,51)54-36-41(45)44(48)49)34-52-42(46)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-37(2)3/h37-41H,4-36,45H2,1-3H3,(H,48,49)(H,50,51)/p-2/t38?,39?,40-,41?/m1/s1
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SynonymsNot Available
Molecular FormulaC44H82NO10P
Average Mass816.0963
Monoisotopic Mass815.567634361
IUPAC Name2-amino-3-{[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
Traditional Name2-amino-3-{[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
CAS Registry NumberNot Available
SMILES
CCCCCCC1CC1CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
InChI Identifier
InChI=1S/C44H84NO10P/c1-4-5-6-24-29-38-33-39(38)30-25-20-16-14-18-22-27-32-43(47)55-40(35-53-56(50,51)54-36-41(45)44(48)49)34-52-42(46)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-37(2)3/h37-41H,4-36,45H2,1-3H3,(H,48,49)(H,50,51)/p-2/t38?,39?,40-,41?/m1/s1
InChI KeyAYKOVCVPEIUPCM-JIGNOSLQSA-L