CHEBI:169197 - PKHdiA-PI

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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 PKHdiA-PI
ChEBI ID CHEBI:169197
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H55O16P
Net Charge 0
Average Mass 726.750
Monoisotopic Mass 726.32277
InChI InChI=1S/C32H55O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(36)45-20-23(47-26(37)19-17-22(33)16-18-24(34)35)21-46-49(43,44)48-32-30(41)28(39)27(38)29(40)31(32)42/h16,18,23,27-32,38-42H,2-15,17,19-21H2,1H3,(H,34,35)(H,43,44)/b18-16+/t23-,27?,28-,29?,30?,31?,32?/m1/s1
InChIKey TTZZKCXTZNSTCZ-JYNUZTPBSA-N
SMILES P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(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 PKHdiA-PI (CHEBI:169197) is a phosphatidylinositol (CHEBI:28874)
IUPAC Name
(E)-7-[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl]oxy-4,7-dioxohept-2-enoic acid
Manual Xref Database
LMGP20050012 LIPID MAPS
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