EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:208827 - Stachybocin A

ChEBI IDCHEBI:208827
ChEBI NameStachybocin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H70N2O10
Net Charge0
Average Mass883.136
Monoisotopic Mass882.50305
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)CC[C@@]42C)C1=O)C3=O
InChIInChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)/t27-,28-,35+,38?,39?,40-,41-,49+,50+,51-,52-/m1/s1
InChIKeyOWEVPGFDPBONOA-JGNXWTFTSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (8557592)
ChEBI Ontology
Outgoing Relation(s)
Stachybocin A (CHEBI:208827) is a isoindoles (CHEBI:24897)
IUPAC Name 
(2S)-2,6-bis[(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]hexanoic acid
Manual XrefsDatabases
8732994ChemSpider