CHEBI:198653 - Napsamycin C

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 Napsamycin C
ChEBI ID CHEBI:198653
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H50N8O12S
Net Charge 0
Average Mass 854.930
Monoisotopic Mass 854.32689
InChI InChI=1S/C39H50N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-8,13,15,19-20,27-30,32,36,40,48-50H,9-12,14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-
InChIKey MFEPAAMYDYMBSN-XHPQRKPJSA-N
SMILES S(CCC(NC(=O)NC(C(=O)O)CC1=CC(O)=CC=C1)C(=O)NC(C(=O)N/C=C/2\OC(N3C(=O)NC(=O)CC3)C(C2)O)C(N(C(=O)C4NCC=5C=CC(=CC5C4)O)C)C)C
Metabolite of Species Details
Pseudomonas (NCBI:txid286) See: PubMed
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 Napsamycin C (CHEBI:198653) is a dipeptide (CHEBI:46761)
IUPAC Name
2-[[1-[[1-[[(Z)-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Manual Xref Database
2301529 ChemSpider
View more database links