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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:46:03 UTC

Update Date

2021-09-26 23:11:59 UTC

HMDB ID

HMDB0256378

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine

Description

2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review very few articles have been published on 2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-o-glutaroyl-1-o-palmitoyl-sn-glycero-3-phosphocholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112118462D          

 41 40  0  0  0  0            999 V2000
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   -4.3503   -9.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  2  25  -1  29   1
M  END

HMDB0256378
     RDKit          3D
2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine
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 41 97  1  0
M  CHG  2  25  -1  29   1
M  END

  Mrv1652309112118462D          

 41 40  0  0  0  0            999 V2000
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   -4.8606   -8.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -9.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -8.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -9.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -9.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -9.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697  -10.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469  -10.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572  -11.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737  -11.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779  -12.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006  -11.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110  -12.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378  -12.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544  -12.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647  -13.2806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165  -13.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129  -12.7703    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7750  -13.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916  -13.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019  -14.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185  -14.3413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7350  -14.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0363  -15.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006  -13.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337  -11.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234  -10.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068  -10.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -9.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -8.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -7.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -7.0931    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
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 33  1  0  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  2  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  2  25  -1  29   1
M  END
> <DATABASE_ID>
HMDB0256378

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)

> <INCHI_KEY>
CDZVJFRXJAUXPP-UHFFFAOYSA-N

> <FORMULA>
C29H56NO10P

> <MOLECULAR_WEIGHT>
609.738

> <EXACT_MASS>
609.364184005

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.36854948151928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(4-carboxybutanoyl)oxy]-3-(hexadecanoyloxy)propyl phosphono}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.90329929919492

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.165331484152007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8529262475330492

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744235810908886

> <JCHEM_POLAR_SURFACE_AREA>
148.48999999999998

> <JCHEM_REFRACTIVITY>
166.91950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(4-carboxybutanoyl)oxy]-3-(hexadecanoyloxy)propyl phosphono}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256378
     RDKit          3D
2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine
 97 96  0  0  0  0  0  0  0  0999 V2000
    7.6947    1.6662    3.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4783   -0.2144   -0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.2148   -1.7098 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -4.6499    1.9039   -2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    1.2555   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1820    1.1633   -1.5138 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.8871   -0.2558   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5049    1.6989   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.6154    1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3187   -1.7494    3.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -1.6223    3.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250   -0.3450    3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    0.6012    4.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    1.1712    4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5962    1.8507    5.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1642    1.2515    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.0984    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2199   -0.8047    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    0.6089    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5282    1.8138   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4267   -0.1136   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    0.9091   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -1.1667   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -2.0844   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -0.5344   -3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -2.2597   -3.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -0.7931   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -1.8925   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -3.7997   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.6796   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.7190   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -3.7916    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.7264    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
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  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
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 11 64  1  0
 12 65  1  0
 12 66  1  0
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 32 89  1  0
 32 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 41 97  1  0
M  CHG  2  25  -1  29   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -14.027 -13.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.074 -14.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.550 -14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.597 -15.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.073 -15.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.121 -16.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.596 -16.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.644 -17.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.120 -17.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.167 -18.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.643 -18.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.690 -19.840   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.834 -19.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.787 -20.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.311 -20.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.264 -21.820   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.692 -23.250   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.788 -21.600   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.740 -22.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.265 -22.590   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.217 -23.800   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.741 -23.580   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      11.694 -24.790   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      10.484 -25.743   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.904 -23.838   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      12.647 -26.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.171 -25.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.124 -26.990   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      16.648 -26.770   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0      18.172 -26.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.868 -28.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.428 -25.246   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.836 -21.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.884 -19.950   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.359 -20.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.455 -18.520   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.503 -17.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.074 -15.880   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.122 -14.670   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.597 -14.890   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.693 -13.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   20   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   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

COMPND    HMDB0256378
HETATM    1  C1  UNL     1       7.695   1.666   3.146  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.153   0.583   2.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.381   1.094   1.470  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.950   0.144   0.470  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.046  -0.221  -0.661  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.643   0.993  -1.483  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.751   0.599  -2.602  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.447  -0.058  -2.107  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.681   0.893  -1.256  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.434   0.463  -0.605  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.257   0.015  -1.347  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.290  -1.198  -2.177  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.947  -1.490  -2.850  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.847  -1.700  -1.884  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.080  -2.860  -0.922  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.176  -2.880  -0.064  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.071  -2.946   1.178  1.00  0.00           O  
HETATM   18  O2  UNL     1      -1.411  -2.823  -0.644  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.619  -2.830  -0.008  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.768  -1.656   0.936  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.535  -0.390   0.159  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.478  -0.214  -0.850  1.00  0.00           O  
HETATM   23  P1  UNL     1      -3.200   1.215  -1.710  1.00  0.00           P  
HETATM   24  O4  UNL     1      -2.521   2.169  -0.758  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.254   0.868  -3.062  1.00  0.00           O1-
HETATM   26  O6  UNL     1      -4.650   1.904  -2.237  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.747   1.256  -1.667  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.050   1.848  -2.115  1.00  0.00           C  
HETATM   29  N1  UNL     1      -8.182   1.163  -1.514  1.00  0.00           N1+
HETATM   30  C22 UNL     1      -7.887  -0.256  -1.331  1.00  0.00           C  
HETATM   31  C23 UNL     1      -9.299   1.251  -2.427  1.00  0.00           C  
HETATM   32  C24 UNL     1      -8.505   1.699  -0.205  1.00  0.00           C  
HETATM   33  O7  UNL     1      -4.026  -1.615   1.533  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.312  -1.663   2.880  1.00  0.00           C  
HETATM   35  O8  UNL     1      -3.319  -1.749   3.661  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.648  -1.622   3.436  1.00  0.00           C  
HETATM   37  C27 UNL     1      -6.325  -0.345   3.695  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.689   0.601   4.640  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.408   1.171   4.202  1.00  0.00           C  
HETATM   40  O9  UNL     1      -4.040   1.057   3.016  1.00  0.00           O  
HETATM   41  O10 UNL     1      -3.596   1.851   5.135  1.00  0.00           O  
HETATM   42  H1  UNL     1       6.599   1.638   3.163  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.013   2.663   2.797  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.083   1.469   4.171  1.00  0.00           H  
HETATM   45  H4  UNL     1       8.489  -0.297   2.781  1.00  0.00           H  
HETATM   46  H5  UNL     1       7.326   0.296   1.520  1.00  0.00           H  
HETATM   47  H6  UNL     1      10.164   1.251   2.251  1.00  0.00           H  
HETATM   48  H7  UNL     1       9.167   2.098   1.053  1.00  0.00           H  
HETATM   49  H8  UNL     1      10.220  -0.805   0.998  1.00  0.00           H  
HETATM   50  H9  UNL     1      10.866   0.609   0.024  1.00  0.00           H  
HETATM   51  H10 UNL     1       8.195  -0.821  -0.340  1.00  0.00           H  
HETATM   52  H11 UNL     1       9.650  -0.858  -1.356  1.00  0.00           H  
HETATM   53  H12 UNL     1       9.572   1.436  -1.968  1.00  0.00           H  
HETATM   54  H13 UNL     1       8.220   1.805  -0.889  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.455   1.443  -3.231  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.235  -0.183  -3.226  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.939  -0.297  -3.071  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.616  -0.993  -1.576  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.528   1.814  -1.905  1.00  0.00           H  
HETATM   60  H19 UNL     1       6.356   1.282  -0.413  1.00  0.00           H  
HETATM   61  H20 UNL     1       4.165   1.323   0.115  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.751  -0.333   0.163  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.427  -0.114  -0.564  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.868   0.909  -1.930  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.021  -1.167  -2.977  1.00  0.00           H  
HETATM   66  H25 UNL     1       3.544  -2.084  -1.521  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.712  -0.534  -3.405  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.042  -2.260  -3.618  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.702  -0.793  -1.268  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.118  -1.893  -2.422  1.00  0.00           H  
HETATM   71  H30 UNL     1       1.134  -3.800  -1.494  1.00  0.00           H  
HETATM   72  H31 UNL     1       1.961  -2.680  -0.307  1.00  0.00           H  
HETATM   73  H32 UNL     1      -3.420  -2.719  -0.801  1.00  0.00           H  
HETATM   74  H33 UNL     1      -2.887  -3.792   0.495  1.00  0.00           H  
HETATM   75  H34 UNL     1      -1.941  -1.726   1.680  1.00  0.00           H  
HETATM   76  H35 UNL     1      -1.524  -0.383  -0.328  1.00  0.00           H  
HETATM   77  H36 UNL     1      -2.544   0.523   0.792  1.00  0.00           H  
HETATM   78  H37 UNL     1      -5.651   1.341  -0.583  1.00  0.00           H  
HETATM   79  H38 UNL     1      -5.651   0.184  -1.934  1.00  0.00           H  
HETATM   80  H39 UNL     1      -7.110   2.902  -1.765  1.00  0.00           H  
HETATM   81  H40 UNL     1      -7.182   1.789  -3.216  1.00  0.00           H  
HETATM   82  H41 UNL     1      -8.800  -0.751  -0.941  1.00  0.00           H  
HETATM   83  H42 UNL     1      -7.590  -0.682  -2.334  1.00  0.00           H  
HETATM   84  H43 UNL     1      -7.096  -0.418  -0.577  1.00  0.00           H  
HETATM   85  H44 UNL     1     -10.221   0.814  -2.031  1.00  0.00           H  
HETATM   86  H45 UNL     1      -9.401   2.310  -2.759  1.00  0.00           H  
HETATM   87  H46 UNL     1      -8.987   0.693  -3.352  1.00  0.00           H  
HETATM   88  H47 UNL     1      -9.093   0.940   0.344  1.00  0.00           H  
HETATM   89  H48 UNL     1      -9.155   2.604  -0.353  1.00  0.00           H  
HETATM   90  H49 UNL     1      -7.607   1.941   0.378  1.00  0.00           H  
HETATM   91  H50 UNL     1      -6.334  -2.208   2.730  1.00  0.00           H  
HETATM   92  H51 UNL     1      -5.622  -2.194   4.420  1.00  0.00           H  
HETATM   93  H52 UNL     1      -6.568   0.223   2.750  1.00  0.00           H  
HETATM   94  H53 UNL     1      -7.338  -0.607   4.153  1.00  0.00           H  
HETATM   95  H54 UNL     1      -5.582   0.138   5.673  1.00  0.00           H  
HETATM   96  H55 UNL     1      -6.432   1.449   4.795  1.00  0.00           H  
HETATM   97  H56 UNL     1      -4.055   2.253   5.969  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   73   74
CONECT   20   21   33   75
CONECT   21   22   76   77
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   78   79
CONECT   28   29   80   81
CONECT   29   30   31   32
CONECT   30   82   83   84
CONECT   31   85   86   87
CONECT   32   88   89   90
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   91   92
CONECT   37   38   93   94
CONECT   38   39   95   96
CONECT   39   40   40   41
CONECT   41   97
END

HMDB0256378
     RDKit          3D
2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine
 97 96  0  0  0  0  0  0  0  0999 V2000
    7.6947    1.6662    3.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    0.5831    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3807    1.0942    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498    0.1440    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0463   -0.2208   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430    0.9935   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    0.5993   -2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.0582   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8927   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    0.4633   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.0154   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -1.1983   -2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -1.4899   -2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.7004   -1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.8596   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -2.8795   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -2.9463    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -2.8231   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -2.8296   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.6556    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.3899    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.2144   -0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.2148   -1.7098 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5210    2.1689   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    0.8677   -3.0620 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6499    1.9039   -2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    1.2555   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0499    1.8478   -2.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1820    1.1633   -1.5138 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.8871   -0.2558   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2986    1.2505   -2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5049    1.6989   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.6154    1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -1.6626    2.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  25  -1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₆NO₁₀P

Average Molecular Weight

609.738

Monoisotopic Molecular Weight

609.364184005

IUPAC Name

[2-({2-[(4-carboxybutanoyl)oxy]-3-(hexadecanoyloxy)propyl phosphono}oxy)ethyl]trimethylazanium

Traditional Name

[2-({2-[(4-carboxybutanoyl)oxy]-3-(hexadecanoyloxy)propyl phosphono}oxy)ethyl]trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O

InChI Identifier

InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)

InChI Key

CDZVJFRXJAUXPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Tricarboxylic acid or derivatives
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organic salt
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.23	ALOGPS
logP	1.9	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	148.49 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	166.92 m³·mol⁻¹	ChemAxon
Polarizability	69.37 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	245.867	30932474
DeepCCS	[M-H]-	243.334	30932474
DeepCCS	[M-2H]-	276.82	30932474
DeepCCS	[M+Na]+	253.184	30932474
AllCCS	[M+H]+	254.8	32859911
AllCCS	[M+H-H2O]+	254.0	32859911
AllCCS	[M+NH4]+	255.5	32859911
AllCCS	[M+Na]+	255.7	32859911
AllCCS	[M-H]-	247.7	32859911
AllCCS	[M+Na-2H]-	250.8	32859911
AllCCS	[M+HCOO]-	254.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O	4346.8	Standard polar	33892256
2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O	3399.7	Standard non polar	33892256
2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O	3924.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9540427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11365502

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine (HMDB0256378)

MOL for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

3D MOL for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

3D SDF for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

PDB for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

3D PDB for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

SMILES for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

INCHI for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

Structure for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

3D Structure for HMDB0256378 (2-O-Glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra