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CHEBI:203069 - Crocadepsin B

ChEBI IDCHEBI:203069
ChEBI NameCrocadepsin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H48ClN7O13
Net Charge0
Average Mass858.302
Monoisotopic Mass857.29986
SMILESC/C=C(/NC(=O)/C=C/c1ccccc1)C(=O)N[C@H]1[C@@H](c2ccc(OC)c(Cl)c2)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)[C@@H](C)CCNC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)C[C@@H]1O
InChIInChI=1S/C39H48ClN7O13/c1-4-23(44-27(49)13-10-20-8-6-5-7-9-20)36(55)47-31-25(48)18-28(50)46-32(33(53)35(42)54)38(57)43-15-14-19(2)30(41)37(56)45-24(17-29(51)52)39(58)60-34(31)21-11-12-26(59-3)22(40)16-21/h4-13,16,19,24-25,30-34,48,53H,14-15,17-18,41H2,1-3H3,(H2,42,54)(H,43,57)(H,44,49)(H,45,56)(H,46,50)(H,47,55)(H,51,52)/b13-10+,23-4+/t19-,24-,25-,30-,31+,32-,33+,34+/m0/s1
InChIKeyZAFQVYDSXSXWCJ-SWWGRJKYSA-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 B (CHEBI:203069) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,7S,12S,16S,17R,18R)-6-amino-12-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7-methyl-2,5,11,14-tetraoxo-17-[[(E)-2-[[(E)-3-phenylprop-2-enoyl]amino]but-2-enoyl]amino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid
Manual XrefsDatabases
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