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CHEBI:203529 - Cercosporene E

ChEBI IDCHEBI:203529
ChEBI NameCercosporene E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H50O8
Net Charge0
Average Mass658.832
Monoisotopic Mass658.35057
SMILESCC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5C=C6C(=O)C(O)=C(C(C)C)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C40H50O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15-16,19-20,27-28,41-42,47-48H,9-14,17-18H2,1-8H3/t27-,28-,37-,38-,39+,40+/m1/s1
InChIKeyNETLEACGIWNKDI-NRBLOWOGSA-N
Species of MetaboliteComponentSourceComments
Cercosporaspecies (ncbitaxon:1707699) - PubMed (24576210)
ChEBI Ontology
Outgoing Relation(s)
Cercosporene E (CHEBI:203529) is a sesquarterpenoid (CHEBI:51961)
IUPAC Name 
(3aR,5aR,7R)-9-[2-[(3aR,5aR,7R)-2,7-dihydroxy-3a,5a-dimethyl-1,8-dioxo-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
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