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CHEBI:200658 - Crocadepsin A

ChEBI IDCHEBI:200658
ChEBI NameCrocadepsin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H50ClN7O13
Net Charge0
Average Mass872.329
Monoisotopic Mass871.31551
SMILESC/C=C(\NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)NCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C40H50ClN7O13/c1-5-24(45-27(49)14-11-21-9-7-6-8-10-21)37(56)47-30-32(52)20(3)36(55)48-31(33(53)35(43)54)39(58)44-16-15-19(2)29(42)38(57)46-25(18-28(50)51)40(59)61-34(30)22-12-13-26(60-4)23(41)17-22/h5-14,17,19-20,25,29-34,52-53H,15-16,18,42H2,1-4H3,(H2,43,54)(H,44,58)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)/b14-11+,24-5-/t19-,20-,25-,29-,30+,31-,32-,33+,34+/m0/s1
InChIKeyLACPFJTYQYYLPY-AYUSDXEPSA-N
Species of MetaboliteComponentSourceComments
Chondromyces (ncbitaxon:50) - PubMed (29220569)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Crocadepsin A (CHEBI:200658) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,7S,12S,15S,16S,17R,18R)-6-amino-12-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[[(Z)-2-[[(E)-3-phenylprop-2-enoyl]amino]but-2-enoyl]amino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid
Manual XrefsDatabases
78442511ChemSpider