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CHEBI:186207 - Mytiloxanthin

Default Structure
ChEBI IDCHEBI:186207
ChEBI NameMytiloxanthin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H54O4
Net Charge0
Average Mass598.868
Monoisotopic Mass598.40221
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
InChIInChI=1S/C40H54O4/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(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
InChIKeyWSLGBPCJDUQFND-BBPSKTQQSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Mytiloxanthin (CHEBI:186207) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
Manual XrefsDatabases
9540348ChemSpider
LMPR01070010LIPID MAPS