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CHEBI:181813 - Diadinochrome A

Default Structure
ChEBI IDCHEBI:181813
ChEBI NameDiadinochrome A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H54O3
Net Charge0
Average Mass582.869
Monoisotopic Mass582.40730
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1
InChIKeyUSOIUYXBYYVLLZ-PMBXBIOBSA-N
ChEBI Ontology
Outgoing Relation(s)
Diadinochrome A (CHEBI:181813) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-6-ol
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