EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:170134 - Vignatic acid A

ChEBI IDCHEBI:170134
ChEBI NameVignatic acid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H39N3O7
Net Charge0
Average Mass553.656
Monoisotopic Mass553.27880
SMILESCC(C)CC(O)C(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)O)Cc2ccc(cc2)OC1C(C)C
InChIInChI=1S/C30H39N3O7/c1-17(2)14-24(34)28(36)33-25-26(18(3)4)40-21-12-10-20(11-13-21)16-23(30(38)39)32-27(35)22(31-29(25)37)15-19-8-6-5-7-9-19/h5-13,17-18,22-26,34H,14-16H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)
InChIKeyOEJLUFSEWIDXDN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78)
HeLa cell;NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
HeLa cell (BTO:0000567) MetaboLights (MTBLS78)
Mus musculus (ncbitaxon:10090) Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78) Strain: C57BL/6J [EFO:0000606]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Vignatic acid A (CHEBI:170134) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
7-benzyl-4-[(2-hydroxy-4-methylpentanoyl)amino]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid
Manual XrefsDatabases
35013636ChemSpider
HMDB0033599HMDB