CHEBI:211072 - Bistachybotrysin J

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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 J
ChEBI ID CHEBI:211072
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H66O11
Net Charge 0
Average Mass 831.056
Monoisotopic Mass 830.46051
InChI InChI=1S/C49H66O11/c1-23-11-13-33-44(4,5)35(55)15-16-46(33,8)48(23)19-28-30(52)17-26(22-50)36(40(28)59-48)38-39(56)27-18-31(53)29-20-49(60-41(29)37(27)42(38)57-10)24(2)12-14-34-45(6,7)43(58-25(3)51)32(54)21-47(34,49)9/h17-18,23-24,32-35,38,42-43,50,52-55H,11-16,19-22H2,1-10H3/t23-,24-,32-,33+,34+,35-,38-,42-,43-,46+,47+,48-,49-/m1/s1
InChIKey VFSLRMHDBLWNFW-QDLJKXGBSA-N
SMILES O=C1C2=C(C=3O[C@]4([C@@]5([C@H](C([C@H](OC(=O)C)[C@@H](C5)O)(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: PubMed
ChEBI Ontology
Outgoing Bistachybotrysin J (CHEBI:211072) is a phenylpropanoid (CHEBI:26004)
IUPAC Name
[(2S,3R,4aS,5R,6R,7'S,8'S,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-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-7,8-dihydro-3H-cyclopenta[g][1]benzouran]-2-yl] acetate