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CHEBI:170871 - Asitrilobin D

ChEBI IDCHEBI:170871
ChEBI NameAsitrilobin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H68O7
Net Charge0
Average Mass624.944
Monoisotopic Mass624.49650
SMILES[H][C@]1([C@H](O)CCCCCCCCCC)CC[C@]([H])([C@H](O)C[C@@H](O)CCCCCC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C37H68O7/c1-3-4-5-6-7-8-12-19-24-33(40)35-25-26-36(44-35)34(41)28-32(39)23-18-14-13-17-22-31(38)21-16-11-9-10-15-20-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31+,32-,33+,34+,35+,36+/m0/s1
InChIKeyIFULYTAZAAQCHW-UXXGTDFTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78)
NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
HeLa cell (BTO:0000567) MetaboLights (MTBLS78)
HeLa cell;NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
Mus musculus (ncbitaxon:10090) Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
Asitrilobin D (CHEBI:170871) is a polyketide (CHEBI:26188)
IUPAC Name 
(2S)-2-methyl-4-[(8R,15S,17R)-8,15,17-trihydroxy-17-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-uran-5-one
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