CHEBI:202684 - Tryptoquivaline S

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Tryptoquivaline S
ChEBI ID CHEBI:202684
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H34N4O8
Net Charge 0
Average Mass 554.600
Monoisotopic Mass 554.23766
InChI InChI=1S/C28H34N4O8/c1-15(2)21(33)23(35)29-18-12-8-6-10-16(18)22(34)30-19(24(36)40-5)14-28(38)17-11-7-9-13-20(17)31-25(28)32(39)27(3,4)26(31)37/h6-13,15,19,21,25,33,38-39H,14H2,1-5H3,(H,29,35)(H,30,34)/t19?,21?,25-,28-/m0/s1
InChIKey NFPCYJLSKHGINB-RXJHGUIHSA-N
SMILES O=C1N2C3=C(C=CC=C3)[C@@]([C@@H]2N(C1(C)C)O)(O)CC(NC(=O)C4=C(NC(=O)C(O)C(C)C)C=CC=C4)C(=O)OC
Metabolite of Species Details
Neosartorya (NCBI:txid36629) 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 Tryptoquivaline S (CHEBI:202684) is a amidobenzoic acid (CHEBI:48470)
IUPAC Name
methyl 3-[(3aS,4S)-3,4-dihydroxy-2,2-dimethyl-1-oxo-3aH-imidazo[1,2-a]indol-4-yl]-2-[[2-[(2-hydroxy-3-methylbutanoyl)amino]benzoyl]amino]propanoate
Manual Xref Database
30770954 ChemSpider
View more database links