CHEBI:231033 - PI(PGE1/20:0)

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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 PI(PGE1/20:0)
ChEBI ID CHEBI:231033
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H89O16P
Net Charge 0
Average Mass 965.209
Monoisotopic Mass 964.58882
InChI InChI=1S/C49H89O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)64-37-34-62-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)47(58)49(48(59)46(57)44(38)55)65-66(60,61)63-35-37/h31-32,36-39,41,44-50,52,55-59H,3-30,33-35H2,1-2H3,(H,60,61)/b32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49+/m0/s1
InChIKey LYJXUMNJMIKHPF-NINWREIKSA-N
SMILES P1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)CO1)=O)C(=O)C[C@@H](O)[C@@H]([C@@H](O)[C@H]2O)/C=C/[C@@H](O)CCCCC)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PI(PGE1/20:0) (CHEBI:231033) is a glycerophospholipid (CHEBI:37739)
IUPAC Name
[(1R,6R,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-6-yl] icosanoate
Manual Xrefs Databases
117230623 ChemSpider
HMDB0277056 HMDB
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