EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:197597 - Stachybocin E

ChEBI IDCHEBI:197597
ChEBI NameStachybocin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H68N2O8
Net Charge0
Average Mass825.100
Monoisotopic Mass824.49757
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCCN1Cc2c(cc(O)c4c2O[C@]2(C4)[C@H](C)CC[C@H]4C(C)(C)[C@H](O)CC[C@@]42C)C1=O)C3=O
InChIInChI=1S/C50H68N2O8/c1-27-11-13-37-45(3,4)39(55)15-17-47(37,7)49(27)23-31-35(53)21-29-33(41(31)59-49)25-51(43(29)57)19-9-10-20-52-26-34-30(44(52)58)22-36(54)32-24-50(60-42(32)34)28(2)12-14-38-46(5,6)40(56)16-18-48(38,50)8/h21-22,27-28,37-40,53-56H,9-20,23-26H2,1-8H3/t27-,28-,37+,38+,39-,40-,47+,48+,49-,50-/m1/s1
InChIKeyQNKOXDNLJADOFO-UDHJRDDHSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (24308675)
ChEBI Ontology
Outgoing Relation(s)
Stachybocin E (CHEBI:197597) is a isoindoles (CHEBI:24897)
IUPAC Name 
(3R,4aS,7R,8R,8aS)-7'-[4-[(3R,4aS,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]butyl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-6'-one
Manual XrefsDatabases
30771440ChemSpider