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CHEBI:166685 - 4-Oxomytiloxanthin

Default Structure
ChEBI IDCHEBI:166685
ChEBI Name4-Oxomytiloxanthin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H52O5
Net Charge0
Average Mass612.851
Monoisotopic Mass612.38147
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@@]2(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
InChIInChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35+,40-/m1/s1
InChIKeyPBOUPDPWSRTITJ-PLFYQAFXSA-N
ChEBI Ontology
Outgoing Relation(s)
4-Oxomytiloxanthin (CHEBI:166685) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6S)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
Manual XrefsDatabases
17220891ChemSpider
LMPR01070066LIPID MAPS