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CHEBI:202506 - SMTP-12

ChEBI IDCHEBI:202506
ChEBI NameSMTP-12
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H35NO6
Net Charge0
Average Mass457.567
Monoisotopic Mass457.24644
SMILESCC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@@H](C)C(=O)O)C3=O)C[C@@H]1O
InChIInChI=1S/C26H35NO6/c1-15(2)8-6-9-16(3)10-7-11-26(5)22(29)13-19-21(28)12-18-20(23(19)33-26)14-27(24(18)30)17(4)25(31)32/h8,10,12,17,22,28-29H,6-7,9,11,13-14H2,1-5H3,(H,31,32)/t17-,22-,26-/m0/s1
InChIKeyBOUSMZVXESTZFC-CGSPVCNISA-N
Species of MetaboliteComponentSourceComments
Stachybotrys microspora (ncbitaxon:80391) - PubMed (20842143)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
SMTP-12 (CHEBI:202506) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
(2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]propanoic acid
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78436880ChemSpider