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CHEBI:220896 - Stachartone A

ChEBI IDCHEBI:220896
ChEBI NameStachartone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H62O9
Net Charge0
Average Mass758.993
Monoisotopic Mass758.43938
SMILESC[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(CO)c([C@H]3C(=O)c4cc(O)c5c(c4[C@@H]3O)O[C@]3(C5)[C@H](C)CC[C@H]4C(C)(C)[C@H](O)CC[C@@]43C)c1O2
InChIInChI=1S/C46H62O9/c1-22-9-11-30-41(3,4)32(50)13-15-43(30,7)45(22)19-26-28(48)17-24(21-47)34(39(26)54-45)36-37(52)25-18-29(49)27-20-46(55-40(27)35(25)38(36)53)23(2)10-12-31-42(5,6)33(51)14-16-44(31,46)8/h17-18,22-23,30-33,36,38,47-51,53H,9-16,19-21H2,1-8H3/t22-,23-,30?,31+,32-,33-,36+,38+,43+,44+,45-,46-/m1/s1
InChIKeyHRXKKENEEGSHKS-CQKBCQEJSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys chartarum (ncbitaxon:74722) - PubMed (29252003)
ChEBI Ontology
Outgoing Relation(s)
Stachartone A (CHEBI:220896) is a phenylpropanoid (CHEBI:26004)
IUPAC Name 
(3R,4aS,7R,7'R,8R,8'R,8aS)-7'-[(3R,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',8'-trihydroxy-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
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78441874ChemSpider