CHEBI:171886 - Purpurenin

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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 Purpurenin
ChEBI ID CHEBI:171886
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H66O8
Net Charge 0
Average Mass 638.927
Monoisotopic Mass 638.47577
InChI InChI=1S/C37H66O8/c1-3-4-8-16-29(38)18-11-13-20-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-14-12-19-30(39)17-10-7-5-6-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32+,33+,34+,35+,36+/m0/s1
InChIKey MFGFWXCTLLADHW-IBOOTRSHSA-N
SMILES O1[C@@]([C@@]2(O[C@](CC2)([C@@H](O)CCCC[C@@H](O)CCCCC)[H])[H])(CC[C@@]1([C@H](O)CCCC[C@H](O)CCCCCCCC3=C[C@@H](OC3=O)C)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing Purpurenin (CHEBI:171886) is a polyketide (CHEBI:26188)
IUPAC Name
(2S)-4-[(8R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,6S)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-uran-5-one
Manual Xref Database
8683737 ChemSpider
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