CHEBI:203069 - Crocadepsin B

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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 B
ChEBI ID CHEBI:203069
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H48ClN7O13
Net Charge 0
Average Mass 858.300
Monoisotopic Mass 857.29986
InChI InChI=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
InChIKey ZAFQVYDSXSXWCJ-SWWGRJKYSA-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[C@@H]([C@H]2NC(=O)/C(/NC(=O)/C=C/C3=CC=CC=C3)=C\C)O)=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 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 Xref Database
78442561 ChemSpider
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