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CHEBI:211064 - Bistachybotrysin I

ChEBI IDCHEBI:211064
ChEBI NameBistachybotrysin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H66O11
Net Charge0
Average Mass831.056
Monoisotopic Mass830.46051
SMILESCO[C@H]1c2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](OC(C)=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)[C@H](O)C[C@@]21C
InChIInChI=1S/C49H66O11/c1-23-11-13-33-44(4,5)35(58-25(3)51)15-16-46(33,8)48(23)19-29-31(53)18-27-37(41(29)60-48)42(57-10)38(39(27)55)36-26(22-50)17-30(52)28-20-49(59-40(28)36)24(2)12-14-34-45(6,7)43(56)32(54)21-47(34,49)9/h17-18,23-24,32-35,38,42-43,50,52-54,56H,11-16,19-22H2,1-10H3/t23-,24-,32-,33+,34+,35-,38-,42+,43-,46+,47+,48-,49-/m1/s1
InChIKeyKUKGNQZISGBMJL-WNZVNDLLSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (31051194)
ChEBI Ontology
Outgoing Relation(s)
Bistachybotrysin I (CHEBI:211064) is a phenylpropanoid (CHEBI:26004)
IUPAC Name 
[(2R,4aS,5R,6R,7'S,8'R,8aS)-7'-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzouran]-7'-yl]-4'-hydroxy-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