CHEBI:202605 - Sinapicolone

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Sinapicolone
ChEBI ID CHEBI:202605
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C66H58O20
Net Charge 0
Average Mass 1171.170
Monoisotopic Mass 1170.35214
InChI InChI=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
InChIKey LIOXJPPHADEFJM-CSGAWJIWSA-N
SMILES O=C1C2=C(O)C(C=3C=4C(C(O)=C5C3C[C@@](O)(C)[C@@H](C5=O)O)=C(OC)C=C(C4)OC)=C(OC)C=C2C(C6C7=C(C(=O)C8=C6C=C(C)C=C8O)C(O)=C(C=9C=%10C(C(O)=C%11C9C[C@@](O)(C)[C@@H](C%11=O)O)=C(OC)C=C(C%10)OC)C(=C7)OC)C=%12C1=C(O)C=C(C)C%12
Metabolite of Species Details
Cortinarius sinapicolor (NCBI:txid112256) See: DOI
ChEBI Ontology
Outgoing 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