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CHEBI:202605 - Sinapicolone

ChEBI IDCHEBI:202605
ChEBI NameSinapicolone
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SubmitterMetaboLights
DownloadsMolfile
FormulaC66H58O20
Net Charge0
Average Mass1171.170
Monoisotopic Mass1170.35214
SMILESCOc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5C4c5cc(C)cc(O)c5C(=O)c5c4cc(OC)c(-c4c6c(c(O)c7c(OC)cc(OC)cc47)C(=O)[C@@H](O)[C@@](C)(O)C6)c5O)c2c1)C[C@](C)(O)[C@H](O)C3=O
InChIInChI=1S/C66H58O20/c1-23-11-27-41(31-19-39(85-9)53(59(73)49(31)55(69)45(27)35(67)13-23)43-29-15-25(81-5)17-37(83-7)47(29)57(71)51-33(43)21-65(3,79)63(77)61(51)75)42-28-12-24(2)14-36(68)46(28)56(70)50-32(42)20-40(86-10)54(60(50)74)44-30-16-26(82-6)18-38(84-8)48(30)58(72)52-34(44)22-66(4,80)64(78)62(52)76/h11-20,41-42,63-64,67-68,71-74,77-80H,21-22H2,1-10H3/t41?,42?,63-,64-,65+,66+/m1/s1
InChIKeyLIOXJPPHADEFJM-CSGAWJIWSA-N
Species of MetaboliteComponentSourceComments
Cortinarius sinapicolor (ncbitaxon:112256) - DOI (10.1071/ch99079)
ChEBI Ontology
Outgoing Relation(s)
Sinapicolone (CHEBI:202605) is a lignan (CHEBI:25036)
IUPAC Name 
10-[4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-3-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one