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CHEBI:222107 - Pacidamycin 5

ChEBI IDCHEBI:222107
ChEBI NamePacidamycin 5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H44N8O11
Net Charge0
Average Mass764.793
Monoisotopic Mass764.31295
SMILESC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)nc2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1
InChIInChI=1S/C36H44N8O11/c1-19(39-35(53)40-26(34(51)52)16-21-8-5-4-6-9-21)30(48)42-29(20(2)43(3)32(50)25(37)15-22-10-7-11-23(45)14-22)31(49)38-18-24-17-27(46)33(55-24)44-13-12-28(47)41-36(44)54/h4-14,18-20,25-27,29,33,45-46H,15-17,37H2,1-3H3,(H,38,49)(H,42,48)(H,51,52)(H2,39,40,53)(H,41,47,54)/b24-18-/t19-,20-,25-,26-,27+,29-,33+/m0/s1
InChIKeyHLICYXJNAMINIS-XRMWKQQBSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coeruleorubidus (ncbitaxon:116188) - PubMed (2498264)
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 5 (CHEBI:222107) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
Manual XrefsDatabases
24589107ChemSpider