Showing metabocard for PG(18:1(11Z)/18:0) (MMDBc0032191)

Microbial
Human
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 02:06:12 UTC
Update Date2024-04-30 19:54:31 UTC
Metabolite IDMMDBc0032191
Metabolite Identification
Common NamePG(18:1(11Z)/18:0)
DescriptionPG(18:0/18:1(11Z)) 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(18:0/18:1(11Z)), in particular, consists of one octadecanoyl chain to the C-1 atom, and one 11Z-octadecenoyl 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ad83bd038>


  Mrv0541 02241201102D          

 55 54  0  0  1  0            999 V2000
   19.7376   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0625  -10.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3874   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4127  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7122  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5357  -10.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0878   -9.7079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6981   -9.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7630   -9.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4380   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1132   -9.3181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7883   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6502  -10.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4261   -9.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6895   -8.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7095   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4241  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5675  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9964  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2833  -10.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3909  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8199  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1067  -10.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
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  5 35  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f9ad83bd038>

HMDB0010617
     RDKit          3D
PG(18:1(11Z)/18:0)
134133  0  0  0  0  0  0  0  0999 V2000
    2.5643    3.1117    5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    3.7584    6.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.0609    7.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    2.5518    8.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    1.5009    7.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.5131    6.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    2.6603    6.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    2.5766    6.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    1.3464    6.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.1152    4.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    2.1965    4.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    2.0507    3.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    2.0721    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    1.0551    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -0.3517    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -1.3965    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207   -1.3328    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.3982   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.3097   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -2.5512   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -2.4911   -2.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -1.9636   -4.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2303   -2.9522   -4.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -3.0803   -4.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -4.2160   -5.0540 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -2.0441   -5.2221   -5.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -5.1402   -3.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -5.6576   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -6.4764   -2.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7952   -5.6592   -1.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3226    1.9316   -3.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7206    1.3686   -5.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.6126   -6.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    0.8376   -5.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    0.0382   -6.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -1.4227   -6.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -2.1233   -4.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -2.0231   -4.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.7720   -2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -2.2306   -1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.7931   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -0.6870   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4455    1.2610    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0157    4.1772    6.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    4.6831    6.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    3.5904    8.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1376    3.4796    8.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.1441    8.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    0.5414    7.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    1.3175    5.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.5400    6.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    3.6805    6.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    3.5441    6.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4047    0.4190    6.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0553    2.9292    3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0383   -0.4816    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -2.3965    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3720   -7.2324   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -5.3262   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f9ad83bd038>


  Mrv0541 02241201102D          

 55 54  0  0  1  0            999 V2000
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   20.6981   -9.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1132   -9.3181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
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 44 43  1  0  0  0  0
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 48 47  1  0  0  0  0
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 53 52  1  0  0  0  0
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  6 54  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032191

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43-44H,3-12,14,16-38H2,1-2H3,(H,47,48)/b15-13-/t39-,40+/m0/s1

> <INCHI_KEY>
HSJNITDXQQDYMJ-KZUSSCLUSA-N

> <FORMULA>
C42H81O10P

> <MOLECULAR_WEIGHT>
777.0603

> <EXACT_MASS>
776.556735324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
95.1603966104488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
12.353404522666665

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
214.82950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9ad83bd038>

HMDB0010617
     RDKit          3D
PG(18:1(11Z)/18:0)
134133  0  0  0  0  0  0  0  0999 V2000
    2.5643    3.1117    5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    3.7584    6.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.0609    7.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    2.5518    8.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    1.5009    7.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.5131    6.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    2.6603    6.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    2.5766    6.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3900   -5.3262   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2549    1.3731   -3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    2.4832   -5.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7346   -1.7156   -4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -3.2077   -5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.9994   -3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.5705   -4.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.7369   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -3.8561   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -2.8374   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.3225   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.0882   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9698   -0.9179   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8540    2.2539    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9386   -0.4753    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    0.9833    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for #<Metabolite:0x00007f9ad83bd038>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      36.844 -18.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.583 -18.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.323 -18.121   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      38.104 -18.849   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.063 -18.849   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.600 -20.304   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      39.364 -18.121   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      38.636 -16.861   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      40.092 -19.381   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      40.624 -17.394   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      41.884 -18.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.145 -17.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.405 -18.121   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      36.680 -20.360   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      45.595 -17.325   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      44.220 -16.115   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      42.002 -16.115   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.057 -18.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.390 -18.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.724 -18.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.058 -18.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.391 -18.079   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.725 -18.849   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.059 -18.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.392 -18.079   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.726 -18.849   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.060 -18.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.393 -18.849   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.727 -18.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.061 -18.849   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.394 -18.079   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.728 -18.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.062 -18.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.395 -18.849   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.729 -18.079   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      31.729 -16.539   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.594 -20.304   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.927 -21.074   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.261 -20.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.595 -21.074   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.928 -20.304   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.262 -21.074   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.596 -20.304   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.929 -21.074   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.263 -20.304   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.597 -21.074   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.930 -20.304   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.264 -21.074   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.598 -20.304   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.931 -21.074   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.265 -20.304   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.599 -21.074   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.933 -20.304   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.266 -21.074   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      33.266 -22.614   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   35                                                       
CONECT    6    2   54                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36    5                                                  
CONECT   36   35                                                            
CONECT   37   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                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55    6                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for #<Metabolite:0x00007f9ad83bd038>

COMPND    HMDB0010617
HETATM    1  C1  UNL     1       2.564   3.112   5.056  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.964   3.758   6.318  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.958   3.061   7.595  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.760   2.552   8.247  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.872   1.501   7.816  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.083   1.513   6.573  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.794   2.660   6.390  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.084   2.577   6.253  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.842   1.346   6.261  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.605   1.115   4.946  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.550   2.196   4.654  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.307   2.051   3.388  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.630   2.072   2.093  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.626   1.055   1.717  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.138  -0.352   1.739  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.150  -1.397   1.390  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.521  -1.333   0.053  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.414  -1.398  -1.108  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.794  -0.310  -1.597  1.00  0.00           O  
HETATM   20  O2  UNL     1      -3.878  -2.551  -1.715  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.705  -2.491  -2.820  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.143  -1.964  -4.088  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.230  -2.952  -4.787  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.000  -3.080  -4.188  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.057  -4.216  -5.054  1.00  0.00           P  
HETATM   26  O4  UNL     1      -0.183  -3.447  -6.011  1.00  0.00           O  
HETATM   27  O5  UNL     1      -2.044  -5.222  -5.972  1.00  0.00           O  
HETATM   28  O6  UNL     1      -0.163  -5.140  -3.970  1.00  0.00           O  
HETATM   29  C22 UNL     1      -1.013  -5.658  -3.003  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.160  -6.476  -2.058  1.00  0.00           C  
HETATM   31  O7  UNL     1       0.795  -5.659  -1.488  1.00  0.00           O  
HETATM   32  C24 UNL     1      -0.985  -7.205  -1.017  1.00  0.00           C  
HETATM   33  O8  UNL     1      -1.910  -7.990  -1.665  1.00  0.00           O  
HETATM   34  O9  UNL     1      -3.600  -0.680  -4.068  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.092   0.362  -4.790  1.00  0.00           C  
HETATM   36  O10 UNL     1      -5.102   0.149  -5.521  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.536   1.713  -4.781  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.323   1.932  -3.950  1.00  0.00           C  
HETATM   39  C28 UNL     1      -1.131   1.088  -4.377  1.00  0.00           C  
HETATM   40  C29 UNL     1      -0.721   1.369  -5.778  1.00  0.00           C  
HETATM   41  C30 UNL     1       0.439   0.613  -6.302  1.00  0.00           C  
HETATM   42  C31 UNL     1       1.742   0.838  -5.533  1.00  0.00           C  
HETATM   43  C32 UNL     1       2.864   0.038  -6.197  1.00  0.00           C  
HETATM   44  C33 UNL     1       2.640  -1.423  -6.221  1.00  0.00           C  
HETATM   45  C34 UNL     1       2.561  -2.123  -4.912  1.00  0.00           C  
HETATM   46  C35 UNL     1       3.842  -2.023  -4.110  1.00  0.00           C  
HETATM   47  C36 UNL     1       3.702  -2.772  -2.806  1.00  0.00           C  
HETATM   48  C37 UNL     1       2.640  -2.231  -1.915  1.00  0.00           C  
HETATM   49  C38 UNL     1       2.857  -0.793  -1.492  1.00  0.00           C  
HETATM   50  C39 UNL     1       4.163  -0.687  -0.757  1.00  0.00           C  
HETATM   51  C40 UNL     1       4.460   0.702  -0.278  1.00  0.00           C  
HETATM   52  C41 UNL     1       3.445   1.261   0.672  1.00  0.00           C  
HETATM   53  C42 UNL     1       3.324   0.418   1.921  1.00  0.00           C  
HETATM   54  H1  UNL     1       1.499   3.273   4.756  1.00  0.00           H  
HETATM   55  H2  UNL     1       3.162   3.633   4.226  1.00  0.00           H  
HETATM   56  H3  UNL     1       2.778   2.037   4.992  1.00  0.00           H  
HETATM   57  H4  UNL     1       4.016   4.177   6.180  1.00  0.00           H  
HETATM   58  H5  UNL     1       2.278   4.683   6.409  1.00  0.00           H  
HETATM   59  H6  UNL     1       3.647   3.590   8.357  1.00  0.00           H  
HETATM   60  H7  UNL     1       3.633   2.117   7.418  1.00  0.00           H  
HETATM   61  H8  UNL     1       2.138   2.213   9.313  1.00  0.00           H  
HETATM   62  H9  UNL     1       1.138   3.480   8.613  1.00  0.00           H  
HETATM   63  H10 UNL     1       0.205   1.144   8.705  1.00  0.00           H  
HETATM   64  H11 UNL     1       1.523   0.541   7.737  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.681   1.317   5.686  1.00  0.00           H  
HETATM   66  H13 UNL     1      -0.545   0.540   6.623  1.00  0.00           H  
HETATM   67  H14 UNL     1      -0.322   3.681   6.367  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.647   3.544   6.123  1.00  0.00           H  
HETATM   69  H16 UNL     1      -3.699   1.509   7.004  1.00  0.00           H  
HETATM   70  H17 UNL     1      -2.405   0.419   6.551  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.967   0.823   4.150  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.231   0.192   5.191  1.00  0.00           H  
HETATM   73  H20 UNL     1      -5.269   2.258   5.548  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.058   3.223   4.717  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.055   2.929   3.372  1.00  0.00           H  
HETATM   76  H23 UNL     1      -6.053   1.179   3.467  1.00  0.00           H  
HETATM   77  H24 UNL     1      -5.409   2.142   1.272  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.091   3.081   2.027  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.472   1.258   0.567  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.622   1.205   2.085  1.00  0.00           H  
HETATM   81  H28 UNL     1      -4.484  -0.567   2.787  1.00  0.00           H  
HETATM   82  H29 UNL     1      -5.038  -0.482   1.093  1.00  0.00           H  
HETATM   83  H30 UNL     1      -3.577  -2.396   1.629  1.00  0.00           H  
HETATM   84  H31 UNL     1      -2.306  -1.294   2.140  1.00  0.00           H  
HETATM   85  H32 UNL     1      -1.848  -0.450  -0.064  1.00  0.00           H  
HETATM   86  H33 UNL     1      -1.824  -2.220  -0.050  1.00  0.00           H  
HETATM   87  H34 UNL     1      -5.021  -3.559  -3.036  1.00  0.00           H  
HETATM   88  H35 UNL     1      -5.673  -1.969  -2.634  1.00  0.00           H  
HETATM   89  H36 UNL     1      -5.036  -1.892  -4.799  1.00  0.00           H  
HETATM   90  H37 UNL     1      -3.146  -2.645  -5.869  1.00  0.00           H  
HETATM   91  H38 UNL     1      -3.686  -3.962  -4.822  1.00  0.00           H  
HETATM   92  H39 UNL     1      -2.556  -5.879  -5.459  1.00  0.00           H  
HETATM   93  H40 UNL     1      -1.782  -6.334  -3.444  1.00  0.00           H  
HETATM   94  H41 UNL     1      -1.505  -4.808  -2.455  1.00  0.00           H  
HETATM   95  H42 UNL     1       0.372  -7.232  -2.684  1.00  0.00           H  
HETATM   96  H43 UNL     1       1.390  -5.326  -2.194  1.00  0.00           H  
HETATM   97  H44 UNL     1      -0.295  -7.825  -0.404  1.00  0.00           H  
HETATM   98  H45 UNL     1      -1.492  -6.517  -0.335  1.00  0.00           H  
HETATM   99  H46 UNL     1      -1.612  -8.916  -1.790  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.353   1.980  -5.863  1.00  0.00           H  
HETATM  101  H48 UNL     1      -4.301   2.453  -4.449  1.00  0.00           H  
HETATM  102  H49 UNL     1      -2.558   1.750  -2.891  1.00  0.00           H  
HETATM  103  H50 UNL     1      -2.037   3.023  -4.060  1.00  0.00           H  
HETATM  104  H51 UNL     1      -1.406   0.043  -4.265  1.00  0.00           H  
HETATM  105  H52 UNL     1      -0.255   1.373  -3.721  1.00  0.00           H  
HETATM  106  H53 UNL     1      -0.607   2.483  -5.911  1.00  0.00           H  
HETATM  107  H54 UNL     1      -1.603   1.123  -6.439  1.00  0.00           H  
HETATM  108  H55 UNL     1       0.586   0.930  -7.365  1.00  0.00           H  
HETATM  109  H56 UNL     1       0.196  -0.485  -6.376  1.00  0.00           H  
HETATM  110  H57 UNL     1       1.623   0.592  -4.465  1.00  0.00           H  
HETATM  111  H58 UNL     1       1.953   1.921  -5.605  1.00  0.00           H  
HETATM  112  H59 UNL     1       2.844   0.380  -7.275  1.00  0.00           H  
HETATM  113  H60 UNL     1       3.846   0.332  -5.820  1.00  0.00           H  
HETATM  114  H61 UNL     1       1.757  -1.687  -6.834  1.00  0.00           H  
HETATM  115  H62 UNL     1       3.504  -1.897  -6.778  1.00  0.00           H  
HETATM  116  H63 UNL     1       1.735  -1.716  -4.276  1.00  0.00           H  
HETATM  117  H64 UNL     1       2.352  -3.208  -5.014  1.00  0.00           H  
HETATM  118  H65 UNL     1       4.130  -0.999  -3.877  1.00  0.00           H  
HETATM  119  H66 UNL     1       4.623  -2.571  -4.702  1.00  0.00           H  
HETATM  120  H67 UNL     1       4.677  -2.737  -2.287  1.00  0.00           H  
HETATM  121  H68 UNL     1       3.484  -3.856  -2.989  1.00  0.00           H  
HETATM  122  H69 UNL     1       2.672  -2.837  -0.967  1.00  0.00           H  
HETATM  123  H70 UNL     1       1.625  -2.322  -2.303  1.00  0.00           H  
HETATM  124  H71 UNL     1       2.838  -0.088  -2.319  1.00  0.00           H  
HETATM  125  H72 UNL     1       1.989  -0.546  -0.820  1.00  0.00           H  
HETATM  126  H73 UNL     1       4.970  -0.918  -1.513  1.00  0.00           H  
HETATM  127  H74 UNL     1       4.295  -1.422   0.051  1.00  0.00           H  
HETATM  128  H75 UNL     1       5.425   0.625   0.304  1.00  0.00           H  
HETATM  129  H76 UNL     1       4.672   1.391  -1.096  1.00  0.00           H  
HETATM  130  H77 UNL     1       3.854   2.254   1.018  1.00  0.00           H  
HETATM  131  H78 UNL     1       2.459   1.442   0.237  1.00  0.00           H  
HETATM  132  H79 UNL     1       2.265   0.085   2.030  1.00  0.00           H  
HETATM  133  H80 UNL     1       3.939  -0.475   1.818  1.00  0.00           H  
HETATM  134  H81 UNL     1       3.592   0.983   2.851  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8    8   67
CONECT    8    9   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   87   88
CONECT   22   23   34   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   92
CONECT   28   29
CONECT   29   30   93   94
CONECT   30   31   32   95
CONECT   31   96
CONECT   32   33   97   98
CONECT   33   99
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52  128  129
CONECT   52   53  130  131
CONECT   53  132  133  134
END
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SMILES for #<Metabolite:0x00007f9ad83bd038>

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f9ad83bd038>

InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43-44H,3-12,14,16-38H2,1-2H3,(H,47,48)/b15-13-/t39-,40+/m0/s1
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Synonyms
ValueSource
1-(11Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-glycerol)HMDB
1-Vaccenoyl-2-stearoyl-sn-glycero-3-phosphoglycerolHMDB
GPG(18:1/18:0)HMDB
GPG(18:1N7/18:0)HMDB
GPG(18:1W7/18:0)HMDB
GPG(36:1)HMDB
PG(18:1/18:0)HMDB
PG(18:1N7/18:0)HMDB
PG(18:1W7/18:0)HMDB
PG(36:1)HMDB
Phosphatidylglycerol(18:1/18:0)HMDB
Phosphatidylglycerol(18:1n7/18:0)HMDB
Phosphatidylglycerol(18:1W7/18:0)HMDB
Phosphatidylglycerol(36:1)HMDB
1-(11Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphoglycerolHMDB
PG(18:1(11Z)/18:0)Lipid Annotator
Molecular FormulaC42H81O10P
Average Mass777.0603
Monoisotopic Mass776.556735324
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43-44H,3-12,14,16-38H2,1-2H3,(H,47,48)/b15-13-/t39-,40+/m0/s1
InChI KeyHSJNITDXQQDYMJ-KZUSSCLUSA-N