MiMeDB: Showing metabocard for PG(19:iso/10:0(3-OH)) (MMDBc0031508)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:51:55 UTC

Update Date

2022-08-31 18:11:39 UTC

Metabolite ID

MMDBc0031508

Metabolite Identification

Common Name

PG(19:iso/10:0(3-OH))

Description

PG(19:iso/10:0(3-OH)) 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(19:iso/10:0(3-OH)), in particular, consists of one 17-methylocatdecanoyl chain to the C-1 atom, and one 3-hydroxydecanoyl 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

MOL SDF PDB SMILES InChI


  Mrv0541 10241215472D          

 47 46  0  0  0  0            999 V2000
   30.8999    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    5.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6460    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    9.1776    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
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 O   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
   28.0421   11.2401    0.0000 O   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
   26.6131   10.4151    0.0000 C   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
   25.1842   10.4151    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 C   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
   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
   20.1829   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
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 O   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
   31.6144    9.1776    0.0000 O   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
   33.0434    9.1776    0.0000 O   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
  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
 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
M  END


  Mrv0541 10241215472D          

 47 46  0  0  0  0            999 V2000
   30.8999    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    5.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6460    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    9.1776    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
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 O   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
   28.0421   11.2401    0.0000 O   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
   26.6131   10.4151    0.0000 C   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
   25.1842   10.4151    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 C   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
   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
   20.1829   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
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 O   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
   31.6144    9.1776    0.0000 O   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
   33.0434    9.1776    0.0000 O   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
  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
 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
M  END
> <DATABASE_ID>
MMDBc0031508

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H69O11P/c1-4-5-6-16-20-23-31(37)25-35(40)46-33(29-45-47(41,42)44-27-32(38)26-36)28-43-34(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>
UQOSGUZWCVIUSR-UHFFFAOYSA-N

> <FORMULA>
C35H69O11P

> <MOLECULAR_WEIGHT>
696.8895

> <EXACT_MASS>
696.457749562

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
82.5444454206965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
8.21498488866667

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622641796894243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600316

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
182.96900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      57.680   8.662   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      57.680  10.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      56.346  10.972   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      55.013  10.202   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.346  12.512   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      55.013  13.282   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      55.013  14.822   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      53.473  14.822   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      56.553  14.822   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      55.013  16.362   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      56.346  17.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      53.679  18.672   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      52.345  20.982   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.011  19.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.006  20.982   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      57.680  19.442   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      59.014  17.132   0.000  0.00  0.00           O+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  O   UNK     0      61.681  17.132   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      71.017  19.442   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   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   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                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₆₉O₁₁P

Average Mass

696.8895

Monoisotopic Mass

696.457749562

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO

InChI Identifier

InChI=1S/C35H69O11P/c1-4-5-6-16-20-23-31(37)25-35(40)46-33(29-45-47(41,42)44-27-32(38)26-36)28-43-34(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

UQOSGUZWCVIUSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Dialkyl phosphate
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00044 g/L	ALOGPS
logP	5.88	ALOGPS
logP	8.21	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	182.97 m³·mol⁻¹	ChemAxon
Polarizability	82.54 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 (TMS_2_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3642049000-3e65bacfd1e71b4a6583	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9662045000-49ae9624d6ea21dca214	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9221100000-c8b74afc1d57d3bcec95	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3642049000-3e65bacfd1e71b4a6583	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9662045000-49ae9624d6ea21dca214	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9221100000-c8b74afc1d57d3bcec95	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-1591035000-1b05b23c00362689be54	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-5491002000-46f4e4b78e2df3dbfb38	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9210000000-9d1bc7febe0e29dfbe72	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for PG(19:iso/10:0(3-OH)) (MMDBc0031508)

MOL for #<Metabolite:0x00007fed153f49b8>

3D MOL for #<Metabolite:0x00007fed153f49b8>

3D SDF for #<Metabolite:0x00007fed153f49b8>

3D-SDF for #<Metabolite:0x00007fed153f49b8>

PDB for #<Metabolite:0x00007fed153f49b8>

3D PDB for #<Metabolite:0x00007fed153f49b8>

SMILES for #<Metabolite:0x00007fed153f49b8>

INCHI for #<Metabolite:0x00007fed153f49b8>

Structure for #<Metabolite:0x00007fed153f49b8>

3D Structure for #<Metabolite:0x00007fed153f49b8>