CHEBI:212158 - Bistachybotrysin D

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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 Bistachybotrysin D
ChEBI ID CHEBI:212158
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H64O9
Net Charge 0
Average Mass 773.020
Monoisotopic Mass 772.45503
InChI InChI=1S/C47H64O9/c1-23-10-12-31-42(3,4)33(51)14-16-44(31,7)46(23)20-27-29(49)18-25(22-48)35(39(27)55-46)37-38(53)26-19-30(50)28-21-47(56-40(28)36(26)41(37)54-9)24(2)11-13-32-43(5,6)34(52)15-17-45(32,47)8/h18-19,23-24,31-34,37,41,48-52H,10-17,20-22H2,1-9H3/t23-,24-,31+,32+,33-,34-,37+,41+,44+,45+,46-,47-/m1/s1
InChIKey MNXSMYRWPCDCOZ-AWYSNFIASA-N
SMILES O=C1C2=C(C=3O[C@]4([C@@]5([C@H](C([C@H](O)CC5)(C)C)CC[C@H]4C)C)CC3C(=C2)O)[C@@H]([C@H]1C6=C(C=C(O)C7=C6O[C@]8([C@@]9([C@H](C([C@H](O)CC9)(C)C)CC[C@H]8C)C)C7)CO)OC
Metabolite of Species Details
Stachybotrys (NCBI:txid74721) See: DOI
ChEBI Ontology
Outgoing Bistachybotrysin D (CHEBI:212158) is a phenylpropanoid (CHEBI:26004)
IUPAC Name
(3R,4aS,7R,7'R,8R,8'R,8aS)-7'-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzouran]-7'-yl]-3,4'-dihydroxy-8'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta[g][1]benzouran]-6'-one