CHEBI:231261 - PC(20:0/LTE4)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name PC(20:0/LTE4)
ChEBI ID CHEBI:231261
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H93N2O11PS
Net Charge 0
Average Mass 973.340
Monoisotopic Mass 972.62377
InChI InChI=1S/C51H93N2O11PS/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-39-50(57)61-42-45(43-63-65(59,60)62-41-40-53(3,4)5)64-51(58)46(52)44-66-48(47(54)36-35-38-49(55)56)37-33-31-29-27-25-19-17-15-13-11-9-7-2/h15,17,25,27,29,31,33,37,45-48,54H,6-14,16,18-24,26,28,30,32,34-36,38-44,52H2,1-5H3,(H-,55,56,59,60)/b17-15-,27-25-,31-29+,37-33+/t45-,46+,47+,48-/m1/s1
InChIKey WFMXBLZHQMXGGY-QXGCZGODSA-N
SMILES S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PC(20:0/LTE4) (CHEBI:231261) is a 1,2-diacyl-sn-glycero-3-phosphocholine (CHEBI:57643)
IUPAC Name
[(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulanylpropanoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual Xref Database
HMDB0286968 HMDB
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