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CHEBI:203755 - Cryptophycin-31

ChEBI IDCHEBI:203755
ChEBI NameCryptophycin-31
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H42Cl2N2O8
Net Charge0
Average Mass689.633
Monoisotopic Mass688.23182
SMILESCOc1c(Cl)cc(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/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21+,26-,27+,28+,30-,31-/m1/s1
InChIKeyJZEHVSOMRIGJDV-GBGDOJRGSA-N
Species of MetaboliteComponentSourceComments
Nostoc (ncbitaxon:1177) - DOI (10.1021/ja00154a002)
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-31 (CHEBI:203755) is a peptide (CHEBI:16670)
IUPAC Name 
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-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
8731945ChemSpider