CHEBI:204637 - Stemphylanthranol B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Stemphylanthranol B
ChEBI ID CHEBI:204637
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H40O21
Net Charge 0
Average Mass 952.827
Monoisotopic Mass 952.20621
InChI InChI=1S/C48H40O21/c1-11-7-12-19(26(33(11)51)24-18(69-6)10-15(50)22-28(24)40(58)32-30(38(22)56)42(60)46(64)48(3,66)44(32)62)35(53)20-13(34(12)52)8-16(67-4)25(36(20)54)23-17(68-5)9-14(49)21-27(23)39(57)31-29(37(21)55)41(59)45(63)47(2,65)43(31)61/h7-10,41-46,49-51,54,59-66H,1-6H3/t41-,42-,43+,44+,45+,46+,47-,48-/m0/s1
InChIKey PVDRYVWUAFTKGP-AIBPSTIFSA-N
SMILES O=C1C2=C(O)C(C3=C4C(=O)C5=C([C@H](O)[C@@H](O)[C@]([C@@H]5O)(O)C)C(C4=C(O)C=C3OC)=O)=C(OC)C=C2C(=O)C=6C1=C(C(O)=C(C)C6)C7=C8C(=O)C9=C([C@H](O)[C@@H](O)[C@]([C@@H]9O)(O)C)C(C8=C(O)C=C7OC)=O
Metabolite of Species Details
Stemphylium globuliferum (NCBI:txid245170) See: PubMed
ChEBI Ontology
Outgoing Stemphylanthranol B (CHEBI:204637) is a hydroxyanthraquinones (CHEBI:37485)
IUPAC Name
1,7-dihydroxy-3-methoxy-6-methyl-2,8-bis[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
Manual Xref Database
78437169 ChemSpider
View more database links