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CHEBI:205760 - Isariotin B

ChEBI IDCHEBI:205760
ChEBI NameIsariotin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H31NO8
Net Charge0
Average Mass425.478
Monoisotopic Mass425.20497
SMILESO=C(O)CCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@@H]32)[C@H]1O
InChIInChI=1S/C21H31NO8/c23-13(9-7-5-3-1-2-4-6-8-10-14(24)25)22-12-11-21(29)19(28)15(16(12)26)17(27)18-20(21)30-18/h7,9,12,15-18,20,26-27,29H,1-6,8,10-11H2,(H,22,23)(H,24,25)/b9-7+/t12-,15-,16-,17-,18-,20-,21+/m0/s1
InChIKeyGCOQLRRFBKJAPF-DBGSMAKUSA-N
Species of MetaboliteComponentSourceComments
Isaria (ncbitaxon:72232) - PubMed (17822299)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Isariotin B (CHEBI:205760) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
(E)-12-oxo-12-[[(1S,2S,4S,5S,6S,7R,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]amino]dodec-10-enoic acid
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23311651ChemSpider