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CHEBI:198859 - Tryptoquialanine A

Default Structure
ChEBI IDCHEBI:198859
ChEBI NameTryptoquialanine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H26N4O7
Net Charge0
Average Mass518.526
Monoisotopic Mass518.18015
SMILESCC(=O)O[C@@H](C)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12
InChIInChI=1S/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1
InChIKeyNWBIHDXUFYUNGB-LROXJONJSA-N
Species of MetaboliteComponentSourceComments
Penicillium digitatum (ncbitaxon:36651) - PubMed (12381117)
ChEBI Ontology
Outgoing Relation(s)
Tryptoquialanine A (CHEBI:198859) is a α-amino acid ester (CHEBI:46874)
IUPAC Name 
[(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]ethyl] acetate
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