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CHEBI:227104 - Cryptophycin A

ChEBI IDCHEBI:227104
ChEBI NameCryptophycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H43ClN2O8
Net Charge0
Average Mass655.188
Monoisotopic Mass654.27079
SMILESCOc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
InChIInChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26+,27+,29+,31-,32-/m1/s1
InChIKeyPSNOPSMXOBPNNV-XUMGCJJFSA-N
Species of MetaboliteComponentSourceComments
Nostoc (ncbitaxon:1177) - DOI (10.1021/ja00090a020)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cryptophycin A (CHEBI:227104) is a peptide (CHEBI:16670)
IUPAC Name 
(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Manual XrefsDatabases
YNPPDBeChem
10474934ChemSpider