CHEBI:202506 - SMTP-12

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name SMTP-12
ChEBI ID CHEBI:202506
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H35NO6
Net Charge 0
Average Mass 457.567
Monoisotopic Mass 457.24644
InChI InChI=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
InChIKey BOUSMZVXESTZFC-CGSPVCNISA-N
SMILES O=C1N([C@H](C(=O)O)C)CC2=C1C=C(O)C3=C2O[C@]([C@@H](O)C3)(CCC=C(CCC=C(C)C)C)C
Metabolite of Species Details
Stachybotrys microspora (NCBI:txid80391) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
78436880 ChemSpider
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