Showing metabocard for PG(10:0(3-OH)/19:iso) (MMDBc0031438)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:49:06 UTC
Update Date2022-08-31 18:10:43 UTC
Metabolite IDMMDBc0031438
Metabolite Identification
Common NamePG(10:0(3-OH)/19:iso)
DescriptionPG(10:0(3-OH)/19:iso) is a phosphatidylglycerol. Phosphatidylglycerols consist of a glycerol 3-phosphate backbone esterified to either saturated or unsaturated fatty acids on carbons 1 and 2. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PG(10:0(3-OH)/19:iso), in particular, consists of one 3-hydroxydecanoyl chain to the C-1 atom, and one 17-methylocatdecanoyl to the C-2 atom. In E. coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4ef00d020>


  Mrv0541 10241215432D          

 47 46  0  0  0  0            999 V2000
   25.1842    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    5.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9302    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302    9.1776    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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 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
 45 47  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fa4ef00d020>

Download
3D SDF for #<Metabolite:0x00007fa4ef00d020>

  Mrv0541 10241215432D          

 47 46  0  0  0  0            999 V2000
   25.1842    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    5.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9302    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302    9.1776    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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 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
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031438

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(O)CC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H69O11P/c1-4-5-6-16-20-23-31(37)25-35(40)43-28-33(29-45-47(41,42)44-27-32(38)26-36)46-34(39)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-30(2)3/h30-33,36-38H,4-29H2,1-3H3,(H,41,42)

> <INCHI_KEY>
IAGRHZWZHLNOOY-UHFFFAOYSA-N

> <FORMULA>
C35H69O11P

> <MOLECULAR_WEIGHT>
696.8895

> <EXACT_MASS>
696.457749562

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
82.31453117248236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({3-[(3-hydroxydecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
8.21498488866667

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611464

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577156117

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
182.96900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-[(3-hydroxydecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4ef00d020>
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PDB for #<Metabolite:0x00007fa4ef00d020>
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  O   UNK     0      47.011   8.662   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      47.011  10.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.677  10.972   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      44.343  10.202   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      45.677  12.512   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      44.343  13.282   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      44.343  14.822   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      42.803  14.822   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      45.883  14.822   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.343  16.362   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      45.677  17.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      43.009  18.672   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      41.676  20.982   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      39.008  20.982   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      47.011  19.442   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      48.344  17.132   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      69.683  17.132   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   12   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

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3D PDB for #<Metabolite:0x00007fa4ef00d020>
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SMILES for #<Metabolite:0x00007fa4ef00d020>
CCCCCCCC(O)CC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
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INCHI for #<Metabolite:0x00007fa4ef00d020>
InChI=1S/C35H69O11P/c1-4-5-6-16-20-23-31(37)25-35(40)43-28-33(29-45-47(41,42)44-27-32(38)26-36)46-34(39)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-30(2)3/h30-33,36-38H,4-29H2,1-3H3,(H,41,42)
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SynonymsNot Available
Molecular FormulaC35H69O11P
Average Mass696.8895
Monoisotopic Mass696.457749562
IUPAC Name(2,3-dihydroxypropoxy)({3-[(3-hydroxydecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid
Traditional Name2,3-dihydroxypropoxy(3-[(3-hydroxydecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC(O)CC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C35H69O11P/c1-4-5-6-16-20-23-31(37)25-35(40)43-28-33(29-45-47(41,42)44-27-32(38)26-36)46-34(39)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-30(2)3/h30-33,36-38H,4-29H2,1-3H3,(H,41,42)
InChI KeyIAGRHZWZHLNOOY-UHFFFAOYSA-N