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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:01:31 UTC

Update Date

2021-09-26 22:51:05 UTC

HMDB ID

HMDB0243798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine

Description

1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Based on a literature review very few articles have been published on 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(9z-eicosenoyl)-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 1-(9Z-Eicosenoyl)-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


  Mrv1652309102123012D          

 37 36  0  0  0  0            999 V2000
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   -1.6717   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2427   -3.9849    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
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  4  5  1  0  0  0  0
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 17 18  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  CHG  2  29  -1  33   1
M  END

HMDB0243798
     RDKit          3D
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine
 93 92  0  0  0  0  0  0  0  0999 V2000
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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
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 10 11  1  0
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 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
M  CHG  2  30  -1  34   1
M  END


  Mrv1652309102123012D          

 37 36  0  0  0  0            999 V2000
   -2.3862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1901   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.0480   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.7474    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
 11 10  1  4  0  0  0
 11 12  2  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  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  2  0  0  0  0
 20 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  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  CHG  2  29  -1  33   1
M  END
> <DATABASE_ID>
HMDB0243798

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h14-15,27,30H,5-13,16-26H2,1-4H3

> <INCHI_KEY>
GJTDRNFWIDPARY-UHFFFAOYSA-N

> <FORMULA>
C28H56NO7P

> <MOLECULAR_WEIGHT>
549.73

> <EXACT_MASS>
549.379440145

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.96541571109819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-hydroxy-3-(icos-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6090954801949224

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
161.79429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-hydroxy-3-(icos-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243798
     RDKit          3D
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine
 93 92  0  0  0  0  0  0  0  0999 V2000
  -12.3620   -1.2235    3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8833    0.0801    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8814    0.5530    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2437   -0.6343    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2584   -0.0187   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0598    2.1241   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2916    0.9801    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0473    1.1169    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3078    1.1963    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0005   -1.2023   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7128   -1.2800    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886    0.6165   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8094    0.6165   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0545   -1.8456   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3045   -1.6006   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -1.1315   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923    0.2617   -3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254    1.3069   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996    0.8735   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -1.1545   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -0.8934   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    1.4204    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    1.2587    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -1.3614   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.9714   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    0.4250   -3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    1.0175   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.4726   -3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -0.2476   -3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -2.5621   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -2.4163   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.7610   -2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -2.1753   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -1.0237    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    0.4987   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.6518    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.8560    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    3.1386   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.2954   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    1.2124   -3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    2.8560   -2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -0.0002   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -0.5000   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685    0.7562    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779   -0.7711    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758   -1.6372    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.0200    3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0045    5.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0091   -1.1937    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078    0.5751    5.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6234    1.8536    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152   -2.1403    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193   -0.8879    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9973   -1.4048    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
M  CHG  2  30  -1  34   1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.454  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.120  -7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.787  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.453  -7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.881  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.214  -7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.548  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.882  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.215  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.549  -7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.883  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.886  -8.978   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.219  -6.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.220  -7.438   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.554  -6.668   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      28.888  -7.438   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      28.118  -8.772   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      29.658  -6.105   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      30.222  -8.208   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      31.555  -7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.889  -8.208   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      34.223  -7.438   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      35.556  -6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.993  -8.772   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.453  -6.105   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      24.887  -5.128   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   24                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0243798
HETATM    1  C1  UNL     1     -12.362  -1.223   3.852  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.260  -0.804   2.886  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.883   0.080   1.844  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.881   0.553   0.836  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.244  -0.634   0.110  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.258  -0.019  -0.876  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.544  -1.088  -1.675  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.594  -0.386  -2.621  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.573   0.449  -1.919  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.697  -0.374  -0.987  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.748   0.574  -0.365  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.452   0.456  -0.500  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.683  -0.562  -1.240  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.836   0.061  -2.336  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.033  -0.886  -3.123  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.048  -1.764  -2.495  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.114  -1.249  -1.763  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.896  -0.430  -0.547  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.180   0.009   0.134  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.975   0.863  -0.760  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.639   1.250  -1.895  1.00  0.00           O  
HETATM   22  O2  UNL     1       4.240   1.315  -0.342  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.060   2.124  -1.117  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.473   1.549  -2.432  1.00  0.00           C  
HETATM   25  O3  UNL     1       6.303   2.450  -3.141  1.00  0.00           O  
HETATM   26  C23 UNL     1       6.333   0.328  -2.175  1.00  0.00           C  
HETATM   27  O4  UNL     1       7.428   0.733  -1.426  1.00  0.00           O  
HETATM   28  P1  UNL     1       8.467  -0.556  -1.082  1.00  0.00           P  
HETATM   29  O5  UNL     1       7.866  -1.798  -1.728  1.00  0.00           O  
HETATM   30  O6  UNL     1       9.965  -0.183  -1.767  1.00  0.00           O1-
HETATM   31  O7  UNL     1       8.538  -0.776   0.562  1.00  0.00           O  
HETATM   32  C24 UNL     1       9.728  -0.359   1.138  1.00  0.00           C  
HETATM   33  C25 UNL     1       9.689  -0.603   2.601  1.00  0.00           C  
HETATM   34  N1  UNL     1      10.895  -0.197   3.291  1.00  0.00           N1+
HETATM   35  C26 UNL     1      10.733  -0.185   4.723  1.00  0.00           C  
HETATM   36  C27 UNL     1      11.396   1.076   2.817  1.00  0.00           C  
HETATM   37  C28 UNL     1      11.912  -1.188   2.983  1.00  0.00           C  
HETATM   38  H1  UNL     1     -13.243  -1.476   3.216  1.00  0.00           H  
HETATM   39  H2  UNL     1     -12.660  -0.367   4.507  1.00  0.00           H  
HETATM   40  H3  UNL     1     -12.033  -2.077   4.465  1.00  0.00           H  
HETATM   41  H4  UNL     1     -10.819  -1.720   2.487  1.00  0.00           H  
HETATM   42  H5  UNL     1     -10.498  -0.266   3.479  1.00  0.00           H  
HETATM   43  H6  UNL     1     -12.687  -0.478   1.336  1.00  0.00           H  
HETATM   44  H7  UNL     1     -12.292   0.980   2.352  1.00  0.00           H  
HETATM   45  H8  UNL     1     -10.047   1.117   1.303  1.00  0.00           H  
HETATM   46  H9  UNL     1     -11.308   1.196   0.060  1.00  0.00           H  
HETATM   47  H10 UNL     1     -11.000  -1.202  -0.443  1.00  0.00           H  
HETATM   48  H11 UNL     1      -9.713  -1.280   0.838  1.00  0.00           H  
HETATM   49  H12 UNL     1      -8.589   0.616  -0.289  1.00  0.00           H  
HETATM   50  H13 UNL     1      -9.809   0.616  -1.585  1.00  0.00           H  
HETATM   51  H14 UNL     1      -8.055  -1.846  -1.048  1.00  0.00           H  
HETATM   52  H15 UNL     1      -9.305  -1.601  -2.289  1.00  0.00           H  
HETATM   53  H16 UNL     1      -7.060  -1.132  -3.255  1.00  0.00           H  
HETATM   54  H17 UNL     1      -8.192   0.262  -3.268  1.00  0.00           H  
HETATM   55  H18 UNL     1      -7.025   1.307  -1.396  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.900   0.873  -2.687  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.170  -1.155  -1.532  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.315  -0.893  -0.217  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.141   1.420   0.241  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.865   1.259   0.034  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.310  -1.361  -1.577  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.934  -0.971  -0.496  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.657   0.425  -3.081  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.376   1.017  -2.057  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.716  -1.473  -3.804  1.00  0.00           H  
HETATM   66  H29 UNL     1      -0.462  -0.248  -3.885  1.00  0.00           H  
HETATM   67  H30 UNL     1      -0.515  -2.562  -1.839  1.00  0.00           H  
HETATM   68  H31 UNL     1       0.378  -2.416  -3.341  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.806  -0.761  -2.499  1.00  0.00           H  
HETATM   70  H33 UNL     1       1.709  -2.175  -1.433  1.00  0.00           H  
HETATM   71  H34 UNL     1       0.349  -1.024   0.233  1.00  0.00           H  
HETATM   72  H35 UNL     1       0.374   0.499  -0.804  1.00  0.00           H  
HETATM   73  H36 UNL     1       1.859   0.652   0.997  1.00  0.00           H  
HETATM   74  H37 UNL     1       2.789  -0.856   0.469  1.00  0.00           H  
HETATM   75  H38 UNL     1       4.649   3.139  -1.302  1.00  0.00           H  
HETATM   76  H39 UNL     1       5.999   2.295  -0.525  1.00  0.00           H  
HETATM   77  H40 UNL     1       4.642   1.212  -3.072  1.00  0.00           H  
HETATM   78  H41 UNL     1       6.954   2.856  -2.539  1.00  0.00           H  
HETATM   79  H42 UNL     1       6.683  -0.000  -3.198  1.00  0.00           H  
HETATM   80  H43 UNL     1       5.775  -0.500  -1.737  1.00  0.00           H  
HETATM   81  H44 UNL     1       9.769   0.756   0.975  1.00  0.00           H  
HETATM   82  H45 UNL     1      10.578  -0.771   0.598  1.00  0.00           H  
HETATM   83  H46 UNL     1       9.476  -1.637   2.892  1.00  0.00           H  
HETATM   84  H47 UNL     1       8.862   0.020   3.027  1.00  0.00           H  
HETATM   85  H48 UNL     1       9.702   0.004   5.058  1.00  0.00           H  
HETATM   86  H49 UNL     1      11.009  -1.194   5.149  1.00  0.00           H  
HETATM   87  H50 UNL     1      11.408   0.575   5.159  1.00  0.00           H  
HETATM   88  H51 UNL     1      12.192   1.421   3.505  1.00  0.00           H  
HETATM   89  H52 UNL     1      11.846   0.994   1.806  1.00  0.00           H  
HETATM   90  H53 UNL     1      10.623   1.854   2.765  1.00  0.00           H  
HETATM   91  H54 UNL     1      11.615  -2.140   3.482  1.00  0.00           H  
HETATM   92  H55 UNL     1      12.919  -0.888   3.383  1.00  0.00           H  
HETATM   93  H56 UNL     1      11.997  -1.405   1.918  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   12   59
CONECT   12   13   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   75   76
CONECT   24   25   26   77
CONECT   25   78
CONECT   26   27   79   80
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   31   32
CONECT   32   33   81   82
CONECT   33   34   83   84
CONECT   34   35   36   37
CONECT   35   85   86   87
CONECT   36   88   89   90
CONECT   37   91   92   93
END

HMDB0243798
     RDKit          3D
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine
 93 92  0  0  0  0  0  0  0  0999 V2000
  -12.3620   -1.2235    3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2602   -0.8037    2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8833    0.0801    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8814    0.5530    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2437   -0.6343    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2584   -0.0187   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5438   -1.0880   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939   -0.3856   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5728    0.4488   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -0.3739   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    0.5741   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.4558   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -0.5617   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.0608   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.8863   -3.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.7640   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -1.2493   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -0.4301   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.0090    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.8635   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.2496   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    1.3152   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    2.1241   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    1.5494   -2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    2.4495   -3.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    0.3283   -2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4281    0.7331   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671   -0.5560   -1.0823 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8663   -1.7984   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650   -0.1829   -1.7671 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.5382   -0.7759    0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285   -0.3592    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894   -0.6028    2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947   -0.1972    3.2910 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.7326   -0.1845    4.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958    1.0758    2.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9123   -1.1878    2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2433   -1.4763    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6597   -0.3669    4.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0331   -2.0773    4.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8188   -1.7202    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4979   -0.2661    3.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6873   -0.4779    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2916    0.9801    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0473    1.1169    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3078    1.1963    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0005   -1.2023   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7128   -1.2800    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886    0.6165   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8094    0.6165   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0545   -1.8456   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3045   -1.6006   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -1.1315   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923    0.2617   -3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254    1.3069   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996    0.8735   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -1.1545   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -0.8934   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    1.4204    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    1.2587    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -1.3614   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.9714   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    0.4250   -3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    1.0175   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.4726   -3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -0.2476   -3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -2.5621   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -2.4163   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.7610   -2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -2.1753   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -1.0237    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    0.4987   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.6518    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.8560    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    3.1386   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.2954   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    1.2124   -3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    2.8560   -2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -0.0002   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -0.5000   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685    0.7562    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779   -0.7711    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758   -1.6372    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.0200    3.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0045    5.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0091   -1.1937    5.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078    0.5751    5.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1920    1.4213    3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8463    0.9944    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234    1.8536    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152   -2.1403    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193   -0.8879    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9973   -1.4048    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 37 92  1  0
 37 93  1  0
M  CHG  2  30  -1  34   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₆NO₇P

Average Molecular Weight

549.73

Monoisotopic Molecular Weight

549.379440145

IUPAC Name

(2-{[2-hydroxy-3-(icos-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-hydroxy-3-(icos-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h14-15,27,30H,5-13,16-26H2,1-4H3

InChI Key

GJTDRNFWIDPARY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
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)

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	3	ALOGPS
logP	2.61	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	161.79 m³·mol⁻¹	ChemAxon
Polarizability	65.97 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]+	247.248	30932474
DeepCCS	[M-H]-	243.988	30932474
DeepCCS	[M-2H]-	278.237	30932474
DeepCCS	[M+Na]+	254.746	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine	CCCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3774.2	Standard polar	33892256
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine	CCCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3233.3	Standard non polar	33892256
1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine	CCCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3671.1	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 - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 10V, Negative-QTOF	splash10-001i-0000090000-ff3e5c84bede67d8e291	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 20V, Negative-QTOF	splash10-0a59-0009070000-8fbb2ec392bf51ce4a88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 40V, Negative-QTOF	splash10-0a4i-0039030000-e18cedcc015394934b9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-0ue9-0000090000-7fd706dfd03fd63feefd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-0f89-0900060000-8ea4488f7f1864cd11c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0f89-0910040000-2fdd792a3557e698d653	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-0a4i-0000190000-29e78db902a00a1156b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-0a4k-0002990000-b6b0175e971309c9813e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0gi1-0309400000-ee39aed0293cd06ac57d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-00di-0000090000-439a9fa5ef8a94dc7f9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-03k9-0000090000-560f4f537d0c4278fbea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0gw0-1609090000-d8f3402356b14005b851	2021-10-12	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

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

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 1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine (HMDB0243798)

MOL for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

3D MOL for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

3D SDF for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

PDB for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

3D PDB for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

SMILES for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

INCHI for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

Structure for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

3D Structure for HMDB0243798 (1-(9Z-Eicosenoyl)-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra