CHEBI:169159 - PHHdiA-PC

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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 PHHdiA-PC
ChEBI ID CHEBI:169159
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H58NO11P
Net Charge 0
Average Mass 651.775
Monoisotopic Mass 651.37475
InChI InChI=1S/C31H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(36)40-25-28(26-42-44(38,39)41-24-23-32(2,3)4)43-31(37)22-20-27(33)19-21-29(34)35/h19,21,27-28,33H,5-18,20,22-26H2,1-4H3,(H-,34,35,38,39)/b21-19+/t27?,28-/m1/s1
InChIKey FDBODRZRPLXQIU-KQFWQPQWSA-N
SMILES P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing PHHdiA-PC (CHEBI:169159) is a 1,2-diacyl-sn-glycero-3-phosphocholine (CHEBI:57643)
IUPAC Name
[(2R)-2-[(E)-6-carboxy-4-hydroxyhex-5-enoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual Xref Database
LMGP20010010 LIPID MAPS
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