Diatoxanthin (CHEBI:181837)

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CHEBI:181837 - Diatoxanthin

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ChEBI ID	CHEBI:181837
ChEBI Name	Diatoxanthin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C40H54O2
Net Charge	0
Average Mass	566.870
Monoisotopic Mass	566.41238
SMILES	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChI	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChIKey	HNYJHQMUSVNWPV-DRCJTWAYSA-N

ChEBI Ontology

Outgoing Relation(s)
	Diatoxanthin (CHEBI:181837) is a triterpenoid (CHEBI:36615)

IUPAC Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Manual Xrefs	Databases
4945217	ChemSpider
C19920	KEGG COMPOUND
LMPR01070054	LIPID MAPS

Registry Numbers	Sources
CAS:31063-73-7	ChemIDplus