CHEBI:199210 - Tryptoquialanine B

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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 Tryptoquialanine B
ChEBI ID CHEBI:199210
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information eMolecules:534594
Download Molfile XML SDF
Formula C26H24N4O7
Net Charge 0
Average Mass 504.499
Monoisotopic Mass 504.16450
InChI InChI=1S/C26H24N4O7/c1-13-22(32)29-19-11-7-5-9-17(19)26(25(29)30(13)35)12-20(24(34)37-26)28-21(14(2)36-15(3)31)27-18-10-6-4-8-16(18)23(28)33/h4-11,13-14,20,25,35H,12H2,1-3H3/t13-,14-,20+,25-,26-/m0/s1
InChIKey UNRJSEBGHKFHQK-NHYRABQJSA-N
SMILES O=C1N(C(=NC2=C1C=CC=C2)[C@@H](OC(=O)C)C)[C@H]3C(=O)O[C@@]4(C3)C5=C(C=CC=C5)N6[C@H]4N(O)[C@@H](C)C6=O
Metabolite of Species Details
Penicillium digitatum (NCBI:txid36651) See: PubMed
ChEBI Ontology
Outgoing Tryptoquialanine B (CHEBI:199210) is a α-amino acid ester (CHEBI:46874)
IUPAC Name
[(1S)-1-[3-[(2S,3'R,3aS,4S)-3-hydroxy-2-methyl-1,2'-dioxospiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]ethyl] acetate
Manual Xref Database
9224571 ChemSpider
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