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CHEBI:221391 - Napsamycin A

ChEBI IDCHEBI:221391
ChEBI NameNapsamycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H48N8O12S
Net Charge0
Average Mass852.924
Monoisotopic Mass852.31124
SMILESCSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)NC=C1CC(O)C(n2ccc(=O)nc2=O)O1)C(C)N(C)C(=O)C1Cc2cc(O)ccc2CN1
InChIInChI=1S/C39H48N8O12S/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/h4-9,11,13,15,19-20,27-30,32,36,40,48-50H,10,12,14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)
InChIKeyXWORGFMCZJWEQG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (8040059)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Napsamycin A (CHEBI:221391) is a dipeptide (CHEBI:46761)
IUPAC Name 
2-[[1-[[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-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