CHEBI:169430 - PKODiA-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 PKODiA-PI
ChEBI ID CHEBI:169430
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H57O16P
Net Charge 0
Average Mass 740.777
Monoisotopic Mass 740.33842
InChI InChI=1S/C33H57O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(37)46-21-24(48-27(38)18-15-16-23(34)19-20-25(35)36)22-47-50(44,45)49-33-31(42)29(40)28(39)30(41)32(33)43/h19-20,24,28-33,39-43H,2-18,21-22H2,1H3,(H,35,36)(H,44,45)/b20-19+/t24-,28?,29-,30?,31?,32?,33?/m1/s1
InChIKey GXYNPAFQVDFTDK-CCBHMEMRSA-N
SMILES P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC(=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 PKODiA-PI (CHEBI:169430) is a phosphatidylinositol (CHEBI:28874)
IUPAC Name
(E)-8-[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl]oxy-4,8-dioxooct-2-enoic acid
Manual Xref Database
LMGP20050008 LIPID MAPS
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