CHEBI:170134 - Vignatic acid A

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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 Vignatic acid A
ChEBI ID CHEBI:170134
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H39N3O7
Net Charge 0
Average Mass 553.656
Monoisotopic Mass 553.27880
InChI InChI=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)
InChIKey OEJLUFSEWIDXDN-UHFFFAOYSA-N
SMILES O1C(C(NC(=O)C(O)CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=C1C=C3)C(O)=O)C(C)C
Metabolite of Species Details
reference compound Found in mixture (CHEBI:60004). of strain [] See: MetaboLights Study
reference compound Found in mixture (CHEBI:60004). of strain [] See: MetaboLights Study
Mus musculus (NCBI:txid10090) Found in Hepa-RG cell (BTO:0005736). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in NIH-3T3 cell (BTO:0000944). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in HeLa cell;NIH-3T3 cell (BTO:0000944). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in HeLa cell (BTO:0000567). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Hepa-RG cell (BTO:0005736). of strain [] See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
35013636 ChemSpider
HMDB0033599 HMDB
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