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CHEBI:213479 - Stachybocin B

ChEBI IDCHEBI:213479
ChEBI NameStachybocin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC52H70N2O11
Net Charge0
Average Mass899.135
Monoisotopic Mass898.49796
SMILESC[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC[C@@H](C(=O)O)N1Cc2c(cc(O)c4c2O[C@]2(C4)[C@H](C)CCC4C(C)(C)[C@H](O)[C@H](O)C[C@@]42C)C1=O)C3=O
InChIInChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1
InChIKeyZRTGPZGAMCJZNA-CRDDFVEESA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (8557592)
ChEBI Ontology
Outgoing Relation(s)
Stachybocin B (CHEBI:213479) is a isoindoles (CHEBI:24897)
IUPAC Name 
(2S)-6-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]hexanoic acid
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