CHEBI:200658 - Crocadepsin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Crocadepsin A
ChEBI ID CHEBI:200658
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H50ClN7O13
Net Charge 0
Average Mass 872.330
Monoisotopic Mass 871.31551
InChI InChI=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
InChIKey LACPFJTYQYYLPY-AYUSDXEPSA-N
SMILES ClC1=C(OC)C=CC(=C1)[C@H]2OC(=O)[C@@H](NC(=O)[C@@H](N)[C@H](CCNC([C@@H](NC([C@H]([C@@H]([C@H]2NC(=O)/C(/NC(=O)/C=C/C3=CC=CC=C3)=C/C)O)C)=O)[C@@H](O)C(=O)N)=O)C)CC(=O)O
Metabolite of Species Details
Chondromyces (NCBI:txid50) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78442511 ChemSpider
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