Hmdb loader

Showing metabocard for PC(18:1(9Z)/18:2(6Z,9Z)) (HMDB0256161)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:28:43 UTC
Update Date2022-03-06 23:24:15 UTC
HMDB IDHMDB0256161
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(18:1(9Z)/18:2(6Z,9Z))
DescriptionPC(18:1(9Z)/18:2(6Z,9Z)) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(18:1(9Z)/18:2(6Z,9Z)), in particular, consists of one 9Z-octadecenoyl chain to the C-1 atom, and one 6Z,9Z-octadecadienoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pc(18:1(9z)/18:2(6z,9z)) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically PC(18:1(9Z)/18:2(6Z,9Z)) 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))


  Mrv1652309112118292D          

 54 53  0  0  0  0            999 V2000
    5.6132    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    3.6533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342    3.6533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7592    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    1.1783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.9177    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7592    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1907    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  27  -1  31   1
M  END
Download

3D MOL for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))

HMDB0256161
     RDKit          3D
PC(18:1(9Z)/18:2(6Z,9Z))
136135  0  0  0  0  0  0  0  0999 V2000
    2.4113  -10.8002    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892  -11.6698    2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064  -10.7933    2.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -9.8434    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -8.9363    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -7.9826    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -7.0563    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.1726    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -5.3016    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -3.9808    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -3.0617    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.1667    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.8408    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    0.0444    4.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.9926    4.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.2805    3.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.3054    3.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    2.2205    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.8050    1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    3.5131    2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    4.4461    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    5.4923    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    4.7768    1.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    5.3003    2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    6.5173    2.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    4.3816    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    5.1707    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    4.3049    1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    3.6850    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    2.7523    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    1.6005    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4319   -3.0244   -2.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8654   -2.8123   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    5.1711    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    4.3496    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8819    7.4028   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    8.2058   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    8.4332   -2.4019 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8884    7.3184   -3.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    9.5544   -3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    8.8691   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2093   -6.7453    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54134  1  0
 54135  1  0
 54136  1  0
M  CHG  2  47  -1  51   1
M  END
Download

3D SDF for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))


  Mrv1652309112118292D          

 54 53  0  0  0  0            999 V2000
    5.6132    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7566    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  27  -1  31   1
M  END
> <DATABASE_ID>
HMDB0256161

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,27,29,42H,6-19,24-26,28,30-41H2,1-5H3

> <INCHI_KEY>
BXRLDROZWDUSGM-UHFFFAOYSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.113

> <EXACT_MASS>
783.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.03240635440898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[3-(octadec-9-enoyloxy)-2-(octadeca-6,9-dienoyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391408

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
237.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[3-(octadec-9-enoyloxy)-2-(octadeca-6,9-dienoyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))

HMDB0256161
     RDKit          3D
PC(18:1(9Z)/18:2(6Z,9Z))
136135  0  0  0  0  0  0  0  0999 V2000
    2.4113  -10.8002    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892  -11.6698    2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064  -10.7933    2.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -9.8434    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -8.9363    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -7.9826    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -7.0563    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.1726    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -5.3016    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -3.9808    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -3.0617    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6023    2.2205    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0155    3.5131    2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8431    5.4923    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2987   -9.6525    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5491   -0.3474    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7159    3.6424    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    3.8496    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    5.9569    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    5.6900    3.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    5.0408    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    3.6368    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    4.4938   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    3.1959    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4384    3.3432    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494    2.5013   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7537    2.0204    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610    1.0041    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    1.3485    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -0.0038    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -0.6597    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580    0.3329   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -1.7860   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -0.3771   -3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -2.2231   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -2.3652   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -0.2479   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.0368   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -0.7456   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -2.0982   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -3.1008   -3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.6909   -3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -3.7010   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.6063   -3.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.3538   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.3932   -3.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -3.3786   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -3.5898   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -2.1502   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    5.8585    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    5.8371    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    7.2817   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    7.9560    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734    9.1827   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717    7.6718   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    7.6644   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    6.6481   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.6970   -3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    9.1013   -4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   10.1202   -3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   10.1658   -3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    8.6770   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    8.3158   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    9.9807   -1.2772 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  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 21 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
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  9 72  1  0
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 11 74  1  0
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 15 80  1  0
 15 81  1  0
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 16 83  1  0
 17 84  1  0
 17 85  1  0
 21 86  1  0
 22 87  1  0
 22 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
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 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
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 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
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 43122  1  0
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 49124  1  0
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 50126  1  0
 50127  1  0
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 52129  1  0
 52130  1  0
 53131  1  0
 53132  1  0
 53133  1  0
 54134  1  0
 54135  1  0
 54136  1  0
M  CHG  2  47  -1  51   1
M  END
Download

PDB for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))

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      10.478   6.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.812   6.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.812   8.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.145   9.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.145  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.479  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.479  12.979   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.813  13.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.146  12.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.149  10.669   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.817   9.129   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      33.150   8.359   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      33.150   6.819   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      34.690   6.819   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      31.610   6.819   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0      33.150   5.279   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      31.817   4.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.817   2.969   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      30.483   2.199   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0      29.713   3.533   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.253   0.866   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.149   1.429   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      33.150  11.439   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      34.484   9.129   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.820  12.979   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.154  13.749   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.154  15.289   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.487  16.059   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      47.821  15.289   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      49.155  16.059   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.488  15.289   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      51.822  16.059   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      53.156  15.289   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.489  16.059   0.000  0.00  0.00           C+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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   22   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))

COMPND    HMDB0256161
HETATM    1  C1  UNL     1       2.411 -10.800   1.916  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.189 -11.670   2.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.006 -10.793   2.442  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.216  -9.843   1.271  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.422  -8.936   1.554  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.651  -7.983   0.429  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.501  -7.056   0.164  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.163  -6.173   1.336  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.301  -5.302   1.701  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.171  -3.981   1.683  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.261  -3.062   2.032  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.024  -2.167   3.172  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.065  -0.841   3.049  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.832   0.044   4.193  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.701   0.993   4.032  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.608   0.280   3.845  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.732   1.305   3.743  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.602   2.220   2.595  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.106   1.805   1.521  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.015   3.513   2.696  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.961   4.446   1.689  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.843   5.492   1.938  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.359   4.777   1.891  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.634   5.300   2.043  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.742   6.517   2.254  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.828   4.382   1.941  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.081   5.171   2.078  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.326   4.305   1.956  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.339   3.685   0.613  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.502   2.752   0.331  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.551   1.600   1.263  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.368   0.730   1.342  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.938  -0.046   0.192  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.486  -0.188  -0.975  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.040  -0.961  -2.132  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.718  -1.628  -2.070  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.526  -0.743  -2.003  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.208  -1.447  -1.912  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.907  -2.341  -3.062  1.00  0.00           C  
HETATM   40  C36 UNL     1       0.432  -3.024  -2.950  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.573  -2.035  -2.889  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.865  -2.812  -2.782  1.00  0.00           C  
HETATM   43  C39 UNL     1       3.227   5.171   1.421  1.00  0.00           C  
HETATM   44  O5  UNL     1       4.274   4.350   1.042  1.00  0.00           O  
HETATM   45  P1  UNL     1       5.611   5.382   0.786  1.00  0.00           P  
HETATM   46  O6  UNL     1       6.906   4.602   0.767  1.00  0.00           O  
HETATM   47  O7  UNL     1       5.626   6.497   2.040  1.00  0.00           O1-
HETATM   48  O8  UNL     1       5.368   6.123  -0.730  1.00  0.00           O  
HETATM   49  C40 UNL     1       5.882   7.403  -0.647  1.00  0.00           C  
HETATM   50  C41 UNL     1       5.786   8.206  -1.897  1.00  0.00           C  
HETATM   51  N1  UNL     1       4.474   8.433  -2.402  1.00  0.00           N1+
HETATM   52  C42 UNL     1       3.888   7.318  -3.105  1.00  0.00           C  
HETATM   53  C43 UNL     1       4.580   9.554  -3.350  1.00  0.00           C  
HETATM   54  C44 UNL     1       3.518   8.869  -1.409  1.00  0.00           C  
HETATM   55  H1  UNL     1       2.565 -10.595   0.826  1.00  0.00           H  
HETATM   56  H2  UNL     1       3.337 -11.331   2.231  1.00  0.00           H  
HETATM   57  H3  UNL     1       2.296  -9.874   2.497  1.00  0.00           H  
HETATM   58  H4  UNL     1       1.023 -12.216   1.162  1.00  0.00           H  
HETATM   59  H5  UNL     1       1.377 -12.413   2.898  1.00  0.00           H  
HETATM   60  H6  UNL     1       0.173 -10.172   3.341  1.00  0.00           H  
HETATM   61  H7  UNL     1      -0.906 -11.407   2.629  1.00  0.00           H  
HETATM   62  H8  UNL     1      -0.429 -10.497   0.402  1.00  0.00           H  
HETATM   63  H9  UNL     1       0.698  -9.273   1.038  1.00  0.00           H  
HETATM   64  H10 UNL     1      -2.299  -9.653   1.547  1.00  0.00           H  
HETATM   65  H11 UNL     1      -1.390  -8.513   2.554  1.00  0.00           H  
HETATM   66  H12 UNL     1      -2.584  -7.417   0.644  1.00  0.00           H  
HETATM   67  H13 UNL     1      -1.861  -8.570  -0.489  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.808  -6.399  -0.672  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.377  -7.631  -0.186  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.209  -6.745   2.207  1.00  0.00           H  
HETATM   71  H17 UNL     1       0.677  -5.521   1.022  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.265  -5.701   1.994  1.00  0.00           H  
HETATM   73  H19 UNL     1      -0.225  -3.567   1.402  1.00  0.00           H  
HETATM   74  H20 UNL     1      -3.163  -3.685   2.314  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.625  -2.487   1.129  1.00  0.00           H  
HETATM   76  H22 UNL     1      -1.811  -2.585   4.141  1.00  0.00           H  
HETATM   77  H23 UNL     1      -2.277  -0.367   2.085  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.761   0.683   4.309  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.774  -0.526   5.163  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.925   1.609   3.115  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.641   1.671   4.925  1.00  0.00           H  
HETATM   82  H28 UNL     1       0.810  -0.329   4.729  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.549  -0.347   2.945  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.796   1.824   4.701  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.677   0.731   3.625  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.654   3.890   0.749  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.849   6.241   1.121  1.00  0.00           H  
HETATM   88  H34 UNL     1       0.981   5.980   2.911  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.716   3.642   2.764  1.00  0.00           H  
HETATM   90  H36 UNL     1      -2.676   3.850   0.998  1.00  0.00           H  
HETATM   91  H37 UNL     1      -4.081   5.957   1.298  1.00  0.00           H  
HETATM   92  H38 UNL     1      -4.043   5.690   3.059  1.00  0.00           H  
HETATM   93  H39 UNL     1      -6.185   5.041   1.989  1.00  0.00           H  
HETATM   94  H40 UNL     1      -5.480   3.637   2.796  1.00  0.00           H  
HETATM   95  H41 UNL     1      -5.446   4.494  -0.169  1.00  0.00           H  
HETATM   96  H42 UNL     1      -4.396   3.196   0.388  1.00  0.00           H  
HETATM   97  H43 UNL     1      -7.438   3.343   0.479  1.00  0.00           H  
HETATM   98  H44 UNL     1      -6.449   2.501  -0.720  1.00  0.00           H  
HETATM   99  H45 UNL     1      -6.754   2.020   2.297  1.00  0.00           H  
HETATM  100  H46 UNL     1      -7.461   1.004   1.032  1.00  0.00           H  
HETATM  101  H47 UNL     1      -4.538   1.349   1.783  1.00  0.00           H  
HETATM  102  H48 UNL     1      -5.577  -0.004   2.196  1.00  0.00           H  
HETATM  103  H49 UNL     1      -4.000  -0.660   0.327  1.00  0.00           H  
HETATM  104  H50 UNL     1      -6.458   0.333  -1.115  1.00  0.00           H  
HETATM  105  H51 UNL     1      -5.794  -1.786  -2.315  1.00  0.00           H  
HETATM  106  H52 UNL     1      -5.082  -0.377  -3.087  1.00  0.00           H  
HETATM  107  H53 UNL     1      -3.623  -2.223  -3.027  1.00  0.00           H  
HETATM  108  H54 UNL     1      -3.765  -2.365  -1.226  1.00  0.00           H  
HETATM  109  H55 UNL     1      -2.486  -0.248  -3.048  1.00  0.00           H  
HETATM  110  H56 UNL     1      -2.639   0.037  -1.249  1.00  0.00           H  
HETATM  111  H57 UNL     1      -0.370  -0.746  -1.737  1.00  0.00           H  
HETATM  112  H58 UNL     1      -1.255  -2.098  -0.990  1.00  0.00           H  
HETATM  113  H59 UNL     1      -1.664  -3.101  -3.282  1.00  0.00           H  
HETATM  114  H60 UNL     1      -0.829  -1.691  -3.985  1.00  0.00           H  
HETATM  115  H61 UNL     1       0.489  -3.701  -2.086  1.00  0.00           H  
HETATM  116  H62 UNL     1       0.576  -3.606  -3.894  1.00  0.00           H  
HETATM  117  H63 UNL     1       1.541  -1.354  -2.036  1.00  0.00           H  
HETATM  118  H64 UNL     1       1.591  -1.393  -3.807  1.00  0.00           H  
HETATM  119  H65 UNL     1       3.021  -3.379  -3.722  1.00  0.00           H  
HETATM  120  H66 UNL     1       2.737  -3.590  -1.983  1.00  0.00           H  
HETATM  121  H67 UNL     1       3.724  -2.150  -2.530  1.00  0.00           H  
HETATM  122  H68 UNL     1       3.039   5.859   0.565  1.00  0.00           H  
HETATM  123  H69 UNL     1       3.525   5.837   2.266  1.00  0.00           H  
HETATM  124  H70 UNL     1       6.968   7.282  -0.410  1.00  0.00           H  
HETATM  125  H71 UNL     1       5.476   7.956   0.240  1.00  0.00           H  
HETATM  126  H72 UNL     1       6.273   9.183  -1.711  1.00  0.00           H  
HETATM  127  H73 UNL     1       6.372   7.672  -2.678  1.00  0.00           H  
HETATM  128  H74 UNL     1       3.154   7.664  -3.879  1.00  0.00           H  
HETATM  129  H75 UNL     1       3.300   6.648  -2.443  1.00  0.00           H  
HETATM  130  H76 UNL     1       4.618   6.697  -3.660  1.00  0.00           H  
HETATM  131  H77 UNL     1       4.776   9.101  -4.348  1.00  0.00           H  
HETATM  132  H78 UNL     1       3.631  10.120  -3.417  1.00  0.00           H  
HETATM  133  H79 UNL     1       5.452  10.166  -3.107  1.00  0.00           H  
HETATM  134  H80 UNL     1       2.500   8.677  -1.844  1.00  0.00           H  
HETATM  135  H81 UNL     1       3.551   8.316  -0.470  1.00  0.00           H  
HETATM  136  H82 UNL     1       3.544   9.981  -1.277  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   10   72
CONECT   10   11   73
CONECT   11   12   74   75
CONECT   12   13   13   76
CONECT   13   14   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43   86
CONECT   22   23   87   88
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   89   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34   34  103
CONECT   34   35  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42  119  120  121
CONECT   43   44  122  123
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   48   49
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52   53   54
CONECT   52  128  129  130
CONECT   53  131  132  133
CONECT   54  134  135  136
END
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SMILES for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCCCCCCCC
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INCHI for HMDB0256161 (PC(18:1(9Z)/18:2(6Z,9Z)))

InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,27,29,42H,6-19,24-26,28,30-41H2,1-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC44H82NO8P
Average Molecular Weight784.113
Monoisotopic Molecular Weight783.577805602
IUPAC Nametrimethyl(2-{[3-(octadec-9-enoyloxy)-2-(octadeca-6,9-dienoyloxy)propyl phosphono]oxy}ethyl)azanium
Traditional Nametrimethyl(2-{[3-(octadec-9-enoyloxy)-2-(octadeca-6,9-dienoyloxy)propyl phosphono]oxy}ethyl)azanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCCCCCCCC
InChI Identifier
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,27,29,42H,6-19,24-26,28,30-41H2,1-5H3
InChI KeyBXRLDROZWDUSGM-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Dialkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.76ALOGPS
logP8.81ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.19 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity237.62 m³·mol⁻¹ChemAxon
Polarizability96.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+285.15530932474
DeepCCS[M-H]-283.3330932474
DeepCCS[M-2H]-316.57230932474
DeepCCS[M+Na]+291.2730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PC(18:1(9Z)/18:2(6Z,9Z))CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCCCCCCCC5210.9Standard polar33892256
PC(18:1(9Z)/18:2(6Z,9Z))CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCCCCCCCC4541.7Standard non polar33892256
PC(18:1(9Z)/18:2(6Z,9Z))CCCCCCCCC=CCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCCCCCCCC5068.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound133025120
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters