EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:216460 - Pseudallicin B

ChEBI IDCHEBI:216460
ChEBI NamePseudallicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H50O9
Net Charge0
Average Mass602.765
Monoisotopic Mass602.34548
SMILESC=C1CC[C@@]2(C[C@@H](O)C(=O)OC[C@@]3(O)CCC(=O)[C@@H](OC)[C@]3(O)[C@@]3(C)O[C@H]3CC=C(C)C)C[C@@H]1[C@](C)(C=CC=C(C)C)O2
InChIInChI=1S/C34H50O9/c1-21(2)10-9-15-30(6)24-18-32(43-30,16-13-23(24)5)19-26(36)29(37)41-20-33(38)17-14-25(35)28(40-8)34(33,39)31(7)27(42-31)12-11-22(3)4/h9-11,15,24,26-28,36,38-39H,5,12-14,16-20H2,1-4,6-8H3/t24-,26+,27-,28+,30-,31-,32-,33-,34-/m0/s1
InChIKeyQEGNHMSZFBUCGF-OKSCOJFXSA-N
Species of MetaboliteComponentSourceComments
Pseudallescheria (ncbitaxon:5596) - PubMed (28708403)
ChEBI Ontology
Outgoing Relation(s)
Pseudallicin B (CHEBI:216460) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(1S,2R,3S)-1,2-dihydroxy-3-methoxy-2-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxocyclohexyl]methyl (2R)-2-hydroxy-3-[(1S,5S,7S)-7-methyl-2-methylidene-7-(4-methylpenta-1,3-dienyl)-6-oxabicyclo[3.2.1]octan-5-yl]propanoate
Manual XrefsDatabases
78439316ChemSpider