EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206276 - Pacidamycin 5T

ChEBI IDCHEBI:206276
ChEBI NamePacidamycin 5T
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H44N8O12
Net Charge0
Average Mass780.792
Monoisotopic Mass780.30787
SMILESCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1/CC(O)C(n2ccc(=O)nc2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1
InChIInChI=1S/C36H44N8O12/c1-18(39-35(54)40-26(34(52)53)15-21-7-5-9-23(46)13-21)30(49)42-29(19(2)43(3)32(51)25(37)14-20-6-4-8-22(45)12-20)31(50)38-17-24-16-27(47)33(56-24)44-11-10-28(48)41-36(44)55/h4-13,17-19,25-27,29,33,45-47H,14-16,37H2,1-3H3,(H,38,50)(H,42,49)(H,52,53)(H2,39,40,54)(H,41,48,55)/b24-17-
InChIKeyIITFQSGNPIUSKU-ULJHMMPZSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coeruleorubidus (ncbitaxon:116188) - PubMed (11217807)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pacidamycin 5T (CHEBI:206276) is a dipeptide (CHEBI:46761)
IUPAC Name 
2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Manual XrefsDatabases
8072758ChemSpider