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Showing metabocard for PC(22:2(13Z,16Z)/14:0) (HMDB0008590)

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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 and Quantified
Creation Date2008-09-12 01:39:36 UTC
Update Date2022-03-07 02:50:13 UTC
HMDB IDHMDB0008590
Secondary Accession Numbers
  • HMDB08590
Metabolite Identification
Common NamePC(22:2(13Z,16Z)/14:0)
DescriptionPC(22:2(13Z,16Z)/14:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(22:2(13Z,16Z)/14:0), in particular, consists of one chain of docosadienoic acid at the C-1 position and one chain of myristic acid at the C-2 position. The docosadienoic acid moiety is derived from animal fats, while the myristic acid moiety is derived from nutmeg and butter. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
Data?1582752602
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))


  Mrv0541 02231222362D          

 55 54  0  0  1  0            999 V2000
   24.8431   -7.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -7.7095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4327   -7.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5482   -7.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7275   -7.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -8.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -7.3024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6606   -8.0075    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8463   -6.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9586   -6.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6637   -7.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3690   -6.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0741   -7.3024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.6670   -8.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7268   -6.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7793   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4394   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8683   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2972   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4407   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1552   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1352   -8.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8496   -8.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5641   -8.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2786   -8.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7076   -8.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4220   -8.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1365   -8.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8510   -8.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5654   -8.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2799   -8.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7089   -8.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4234   -8.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4234   -9.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9565   -8.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))

HMDB0008590
     RDKit          3D
PC(22:2(13Z,16Z)/14:0)
138137  0  0  0  0  0  0  0  0999 V2000
   -4.1943   -5.9873    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -6.8182    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -7.1345   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -7.9228   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -8.3269   -2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -7.5703   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -6.3280   -3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -5.3261   -2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -4.6822   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -3.3901   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -2.4556   -2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -1.8318   -3.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.8501   -4.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.3275   -3.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0438    2.7023   -5.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    4.0320   -4.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    4.3389   -3.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    3.7109   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    4.2653   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    3.6530    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    4.2308    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    2.5000    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    2.0266    1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    0.7548    1.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3189    0.3148    3.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6963   -0.0304    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537   -0.9945    3.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    0.8392    1.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2495   -0.8506    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.0389    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    1.2564   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.9997   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    2.1295   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    3.3590   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    4.3957   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    5.6626   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    5.4601    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    4.8544    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961    4.6531    1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    3.7390    2.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1062    3.5448    4.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4686    2.9227    3.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7822   -8.8955   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -7.5554   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -9.3017   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -8.9010   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -8.1945   -4.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -5.9444   -4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0931   -5.2516   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.9157   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0250   -1.3725   -3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3117    0.7150   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    2.0581   -3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584    0.7413   -4.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    2.5933   -6.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    1.0918   -6.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1422    4.4107   -4.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    5.4726   -3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6327    4.0315   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1916    1.7573   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52132  1  0
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 53134  1  0
 53135  1  0
 54136  1  0
 54137  1  0
 54138  1  0
M  CHG  2  31  -1  35   1
M  END
Download

3D SDF for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))


  Mrv0541 02231222362D          

 55 54  0  0  1  0            999 V2000
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   24.1379   -7.7095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4327   -7.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5482   -7.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7275   -7.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -8.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -7.3024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6606   -8.0075    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8463   -6.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9586   -6.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6637   -7.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3690   -6.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0741   -7.3024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.6670   -8.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0104   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8683   -7.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38  5  1  0  0  0  0
 38 39  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0008590

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,42H,6-13,15,17-18,21-41H2,1-5H3/b16-14-,20-19-/t42-/m1/s1

> <INCHI_KEY>
POKOLAWNECNRHW-JHHJWKSXSA-N

> <FORMULA>
C44H84NO8P

> <MOLECULAR_WEIGHT>
786.1134

> <EXACT_MASS>
785.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.79062698470389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
9.168227725861586

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
236.50230000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))

HMDB0008590
     RDKit          3D
PC(22:2(13Z,16Z)/14:0)
138137  0  0  0  0  0  0  0  0999 V2000
   -4.1943   -5.9873    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -6.8182    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -7.1345   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -7.9228   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -8.3269   -2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -7.5703   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -6.3280   -3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -5.3261   -2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -4.6822   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -3.3901   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9962   -1.8318   -3.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2285    0.3275   -3.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    1.3354   -4.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3596    3.6530    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    4.2308    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
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 54138  1  0
M  CHG  2  31  -1  35   1
M  END
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PDB for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   47  C   UNK     0      35.721 -16.681   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.055 -15.911   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      38.389 -16.681   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      39.722 -15.911   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.056 -16.681   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.390 -15.911   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      43.724 -16.681   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      43.724 -18.221   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      46.585 -15.932   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   55                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   38                                                       
CONECT    6    2   53                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    5   39                                                  
CONECT   39   38                                                            
CONECT   40   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    6   54                                                  
CONECT   54   53                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))

COMPND    HMDB0008590
HETATM    1  C1  UNL     1      -4.194  -5.987   1.157  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.204  -6.818   0.423  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.691  -7.134  -0.960  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.419  -7.923  -0.875  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.781  -8.327  -2.132  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.157  -7.570  -3.132  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.830  -6.328  -3.237  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.056  -5.326  -2.207  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.727  -4.682  -1.821  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.601  -3.390  -1.993  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.595  -2.456  -2.523  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.996  -1.832  -3.761  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.837  -0.850  -4.478  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.228   0.328  -3.606  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.046   1.335  -4.409  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.221   1.897  -5.536  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.044   2.702  -5.157  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.220   4.032  -4.575  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.992   4.339  -3.388  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.650   3.711  -2.083  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.592   4.265  -1.021  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.360   3.653   0.279  1.00  0.00           C  
HETATM   23  O1  UNL     1      -2.878   4.231   1.299  1.00  0.00           O  
HETATM   24  O2  UNL     1      -1.631   2.500   0.477  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.524   2.027   1.808  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.799   0.755   1.991  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.946   0.363   3.469  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.319   0.315   3.721  1.00  0.00           O  
HETATM   29  P1  UNL     1      -2.662  -0.101   5.301  1.00  0.00           P  
HETATM   30  O4  UNL     1      -2.539   1.176   6.138  1.00  0.00           O  
HETATM   31  O5  UNL     1      -1.557  -1.223   5.922  1.00  0.00           O1-
HETATM   32  O6  UNL     1      -4.237  -0.647   5.488  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.979  -0.626   4.305  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.383  -1.129   4.532  1.00  0.00           C  
HETATM   35  N1  UNL     1      -7.109  -1.090   3.286  1.00  0.00           N1+
HETATM   36  C28 UNL     1      -6.862  -2.344   2.603  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.696  -0.030   2.414  1.00  0.00           C  
HETATM   38  C30 UNL     1      -8.554  -0.994   3.517  1.00  0.00           C  
HETATM   39  O7  UNL     1       0.552   0.839   1.610  1.00  0.00           O  
HETATM   40  C31 UNL     1       1.091  -0.021   0.665  1.00  0.00           C  
HETATM   41  O8  UNL     1       0.249  -0.851   0.172  1.00  0.00           O  
HETATM   42  C32 UNL     1       2.491  -0.039   0.223  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.974   1.256  -0.395  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.414   1.000  -0.776  1.00  0.00           C  
HETATM   45  C35 UNL     1       5.145   2.129  -1.382  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.268   3.359  -0.516  1.00  0.00           C  
HETATM   47  C37 UNL     1       6.077   4.396  -1.298  1.00  0.00           C  
HETATM   48  C38 UNL     1       6.282   5.663  -0.540  1.00  0.00           C  
HETATM   49  C39 UNL     1       7.008   5.460   0.767  1.00  0.00           C  
HETATM   50  C40 UNL     1       8.378   4.854   0.579  1.00  0.00           C  
HETATM   51  C41 UNL     1       9.096   4.653   1.873  1.00  0.00           C  
HETATM   52  C42 UNL     1       8.344   3.739   2.799  1.00  0.00           C  
HETATM   53  C43 UNL     1       9.106   3.545   4.114  1.00  0.00           C  
HETATM   54  C44 UNL     1      10.469   2.923   3.809  1.00  0.00           C  
HETATM   55  H1  UNL     1      -3.274  -6.518   1.420  1.00  0.00           H  
HETATM   56  H2  UNL     1      -4.601  -5.597   2.127  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.928  -5.139   0.483  1.00  0.00           H  
HETATM   58  H4  UNL     1      -5.470  -7.751   0.983  1.00  0.00           H  
HETATM   59  H5  UNL     1      -6.147  -6.199   0.373  1.00  0.00           H  
HETATM   60  H6  UNL     1      -4.635  -6.197  -1.525  1.00  0.00           H  
HETATM   61  H7  UNL     1      -5.510  -7.785  -1.434  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.782  -8.895  -0.313  1.00  0.00           H  
HETATM   63  H9  UNL     1      -2.681  -7.555  -0.143  1.00  0.00           H  
HETATM   64  H10 UNL     1      -2.164  -9.302  -1.896  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.654  -8.901  -2.694  1.00  0.00           H  
HETATM   66  H12 UNL     1      -1.861  -8.195  -4.089  1.00  0.00           H  
HETATM   67  H13 UNL     1      -1.326  -5.944  -4.182  1.00  0.00           H  
HETATM   68  H14 UNL     1      -2.435  -5.649  -1.244  1.00  0.00           H  
HETATM   69  H15 UNL     1      -2.741  -4.558  -2.584  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.093  -5.252  -1.419  1.00  0.00           H  
HETATM   71  H17 UNL     1       0.373  -2.916  -1.711  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.620  -2.740  -2.607  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.609  -1.592  -1.758  1.00  0.00           H  
HETATM   74  H20 UNL     1      -0.025  -1.373  -3.482  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.753  -2.668  -4.469  1.00  0.00           H  
HETATM   76  H22 UNL     1      -2.795  -1.288  -4.842  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.289  -0.496  -5.357  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.880  -0.055  -2.806  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.312   0.715  -3.182  1.00  0.00           H  
HETATM   80  H26 UNL     1      -3.508   2.058  -3.743  1.00  0.00           H  
HETATM   81  H27 UNL     1      -3.858   0.741  -4.881  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.927   2.593  -6.084  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.032   1.092  -6.267  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.453   2.850  -6.124  1.00  0.00           H  
HETATM   85  H31 UNL     1      -0.307   2.143  -4.522  1.00  0.00           H  
HETATM   86  H32 UNL     1      -1.486   4.775  -5.425  1.00  0.00           H  
HETATM   87  H33 UNL     1      -0.142   4.411  -4.363  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.823   5.473  -3.190  1.00  0.00           H  
HETATM   89  H35 UNL     1      -3.113   4.348  -3.548  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.693   2.640  -2.005  1.00  0.00           H  
HETATM   91  H37 UNL     1      -0.633   4.032  -1.774  1.00  0.00           H  
HETATM   92  H38 UNL     1      -2.375   5.369  -1.003  1.00  0.00           H  
HETATM   93  H39 UNL     1      -3.659   4.206  -1.357  1.00  0.00           H  
HETATM   94  H40 UNL     1      -1.066   2.862   2.415  1.00  0.00           H  
HETATM   95  H41 UNL     1      -2.558   1.917   2.252  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.309  -0.101   1.444  1.00  0.00           H  
HETATM   97  H43 UNL     1      -0.434  -0.610   3.650  1.00  0.00           H  
HETATM   98  H44 UNL     1      -0.425   1.100   4.114  1.00  0.00           H  
HETATM   99  H45 UNL     1      -4.955   0.400   3.913  1.00  0.00           H  
HETATM  100  H46 UNL     1      -4.490  -1.285   3.560  1.00  0.00           H  
HETATM  101  H47 UNL     1      -6.316  -2.193   4.865  1.00  0.00           H  
HETATM  102  H48 UNL     1      -6.915  -0.558   5.315  1.00  0.00           H  
HETATM  103  H49 UNL     1      -5.789  -2.421   2.386  1.00  0.00           H  
HETATM  104  H50 UNL     1      -7.515  -2.368   1.704  1.00  0.00           H  
HETATM  105  H51 UNL     1      -7.249  -3.174   3.255  1.00  0.00           H  
HETATM  106  H52 UNL     1      -7.481   0.031   1.601  1.00  0.00           H  
HETATM  107  H53 UNL     1      -6.693   0.926   3.004  1.00  0.00           H  
HETATM  108  H54 UNL     1      -5.756  -0.210   1.879  1.00  0.00           H  
HETATM  109  H55 UNL     1      -8.978  -0.526   2.604  1.00  0.00           H  
HETATM  110  H56 UNL     1      -9.006  -1.981   3.613  1.00  0.00           H  
HETATM  111  H57 UNL     1      -8.778  -0.308   4.357  1.00  0.00           H  
HETATM  112  H58 UNL     1       3.123  -0.332   1.095  1.00  0.00           H  
HETATM  113  H59 UNL     1       2.603  -0.870  -0.536  1.00  0.00           H  
HETATM  114  H60 UNL     1       2.892   2.036   0.409  1.00  0.00           H  
HETATM  115  H61 UNL     1       2.316   1.464  -1.251  1.00  0.00           H  
HETATM  116  H62 UNL     1       4.362   0.185  -1.560  1.00  0.00           H  
HETATM  117  H63 UNL     1       4.905   0.533   0.080  1.00  0.00           H  
HETATM  118  H64 UNL     1       6.192   1.757  -1.600  1.00  0.00           H  
HETATM  119  H65 UNL     1       4.764   2.447  -2.370  1.00  0.00           H  
HETATM  120  H66 UNL     1       5.782   3.199   0.433  1.00  0.00           H  
HETATM  121  H67 UNL     1       4.282   3.811  -0.309  1.00  0.00           H  
HETATM  122  H68 UNL     1       7.043   3.918  -1.535  1.00  0.00           H  
HETATM  123  H69 UNL     1       5.509   4.623  -2.219  1.00  0.00           H  
HETATM  124  H70 UNL     1       5.362   6.220  -0.360  1.00  0.00           H  
HETATM  125  H71 UNL     1       6.948   6.313  -1.165  1.00  0.00           H  
HETATM  126  H72 UNL     1       6.372   4.874   1.434  1.00  0.00           H  
HETATM  127  H73 UNL     1       7.158   6.477   1.209  1.00  0.00           H  
HETATM  128  H74 UNL     1       8.993   5.559  -0.051  1.00  0.00           H  
HETATM  129  H75 UNL     1       8.332   3.873   0.043  1.00  0.00           H  
HETATM  130  H76 UNL     1      10.071   4.144   1.627  1.00  0.00           H  
HETATM  131  H77 UNL     1       9.386   5.605   2.365  1.00  0.00           H  
HETATM  132  H78 UNL     1       8.251   2.751   2.307  1.00  0.00           H  
HETATM  133  H79 UNL     1       7.349   4.175   3.076  1.00  0.00           H  
HETATM  134  H80 UNL     1       8.558   2.829   4.755  1.00  0.00           H  
HETATM  135  H81 UNL     1       9.226   4.514   4.638  1.00  0.00           H  
HETATM  136  H82 UNL     1      10.677   2.087   4.510  1.00  0.00           H  
HETATM  137  H83 UNL     1      11.253   3.684   3.984  1.00  0.00           H  
HETATM  138  H84 UNL     1      10.457   2.508   2.786  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    7   66
CONECT    7    8   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   94   95
CONECT   26   27   39   96
CONECT   27   28   97   98
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   32   33
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36   37   38
CONECT   36  103  104  105
CONECT   37  106  107  108
CONECT   38  109  110  111
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50  126  127
CONECT   50   51  128  129
CONECT   51   52  130  131
CONECT   52   53  132  133
CONECT   53   54  134  135
CONECT   54  136  137  138
END
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SMILES for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))

CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for HMDB0008590 (PC(22:2(13Z,16Z)/14:0))

InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,42H,6-13,15,17-18,21-41H2,1-5H3/b16-14-,20-19-/t42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
GPCho(36:2)HMDB
GPCho(22:2/14:0)HMDB
PC(36:2)HMDB
1-Docosadienoyl-2-myristoyl-sn-glycero-3-phosphocholineHMDB
Phosphatidylcholine(36:2)HMDB
LecithinHMDB
PC(22:2/14:0)HMDB
1-(13Z,16Z-Docosadienoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholineHMDB
Phosphatidylcholine(22:2/14:0)HMDB
PC(22:2(13Z,16Z)/14:0)Lipid Annotator
Chemical FormulaC44H84NO8P
Average Molecular Weight786.1134
Monoisotopic Molecular Weight785.593455181
IUPAC Name(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Namelecithin
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,42H,6-13,15,17-18,21-41H2,1-5H3/b16-14-,20-19-/t42-/m1/s1
InChI KeyPOKOLAWNECNRHW-JHHJWKSXSA-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
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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
Water Solubility2.2e-05 g/LALOGPS
logP5.78ALOGPS
logP9.17ChemAxon
logS-7.6ALOGPS
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 Count42ChemAxon
Refractivity236.5 m³·mol⁻¹ChemAxon
Polarizability96.79 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]+285.91530932474
DeepCCS[M-H]-283.8930932474
DeepCCS[M-2H]-317.1330932474
DeepCCS[M+Na]+291.65530932474
AllCCS[M+H]+291.132859911
AllCCS[M+H-H2O]+291.032859911
AllCCS[M+NH4]+291.332859911
AllCCS[M+Na]+291.332859911
AllCCS[M-H]-284.532859911
AllCCS[M+Na-2H]-289.232859911
AllCCS[M+HCOO]-294.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PC(22:2(13Z,16Z)/14:0)CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C5104.0Standard polar33892256
PC(22:2(13Z,16Z)/14:0)CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C4570.5Standard non polar33892256
PC(22:2(13Z,16Z)/14:0)CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C5132.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PC(22:2(13Z,16Z)/14:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 10V, Positive-QTOFsplash10-000i-9154132400-ba1cbc17a86d4922b6c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 20V, Positive-QTOFsplash10-02u9-6797013100-e7ce9aa6e871219d0d0b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 40V, Positive-QTOFsplash10-00ll-9346021100-f3060912b35f3616d9802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 10V, Negative-QTOFsplash10-00nr-0049000400-c0b46216233378acbc532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 20V, Negative-QTOFsplash10-00kr-0029001000-560193f64fc7e035f78c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 40V, Negative-QTOFsplash10-05rc-7297100000-788c803e525efb16418d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 10V, Negative-QTOFsplash10-00di-0000000090-683d2aaf9f12a9d086142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 20V, Negative-QTOFsplash10-00di-0011000090-237f74f40db9f6558d1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 40V, Negative-QTOFsplash10-00ii-0099000090-bb8bf73b4a0e09eef37d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 10V, Positive-QTOFsplash10-0a4i-0000000090-53a8e01f33b2af13f2262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 20V, Positive-QTOFsplash10-0a4i-0000000190-64f46bdfe255d6a5b5e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 40V, Positive-QTOFsplash10-002b-0900449110-e32e602d976b1f706e972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 10V, Negative-QTOFsplash10-001i-0000000900-23df8d3c4971511f3b912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 20V, Negative-QTOFsplash10-0040-0034030900-e98b695693b3b727fde62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 40V, Negative-QTOFsplash10-002r-8379700000-07a6f2a6d1b7adb478252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 10V, Positive-QTOFsplash10-0006-0000000900-64c382f846ba04194d312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 20V, Positive-QTOFsplash10-0006-0000000900-6c06686879d9f7790e622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 40V, Positive-QTOFsplash10-0a59-0202469400-fa950575b3a9462be8d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 10V, Positive-QTOFsplash10-000i-0000000900-e54f4b7d729e27672b372021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 20V, Positive-QTOFsplash10-0019-0600000900-3a2440aaca7e87ec13a52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:2(13Z,16Z)/14:0) 40V, Positive-QTOFsplash10-0f89-1900221300-8074015884645d43aa0c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified267.03(66.1) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified44.5 (37.6-53.3) uMNewborn (0-30 days old)Not Available
Normal		 details
BloodDetected and Quantified250.7 +/- 47.2 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified212 (183-244) uMInfant (0-1 year old)Not Available
Normal		 details
FecesDetected and Quantified0.84 +/- 2 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified1.46 +/- 2.13 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.200 +/- 0.031 uMAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.016 (0.0021-0.045) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified220.75(59.14) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction details
BloodDetected and Quantified155.673 (140.706) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified279.018 (74.520) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified192.7 +/- 50.0 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified233.6 +/- 68.4 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 +/- 0.000 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood0.033 +/- 0.058 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
Associated Disorders and Diseases
Disease References
Pregnancy
  1. Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Obesity
  1. Simone Wahl, Christina Holzapfel, Zhonghao Yu, Michaela Breier, Ivan Kondofersky, Christiane Fuchs, Paula Singmann, Cornelia Prehn, Jerzy Adamski, Harald Grallert, Thomas Illig, Rui Wang-Sattler, Thomas Reinehr (2013). Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children. Metabolomics.
Associated OMIM IDs
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 Compound52923551
PDB IDNot Available
ChEBI ID88713
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 ReferencesNot Available

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