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CHEBI:212158 - Bistachybotrysin D

ChEBI IDCHEBI:212158
ChEBI NameBistachybotrysin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H64O9
Net Charge0
Average Mass773.020
Monoisotopic Mass772.45503
SMILESCO[C@H]1c2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C(=O)[C@@H]1c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C
InChIInChI=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
InChIKeyMNXSMYRWPCDCOZ-AWYSNFIASA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - DOI (10.1016/j.cclet.2018.04.031)
ChEBI Ontology
Outgoing Relation(s)
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