CHEBI:223980 - Colletopeptide 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 Colletopeptide A
ChEBI ID CHEBI:223980
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48N2O6
Net Charge 0
Average Mass 532.722
Monoisotopic Mass 532.35124
InChI InChI=1S/C30H48N2O6/c1-7-19(2)27-30(37)38-26(20(3)13-11-12-14-21(4)33)18-25(34)22(5)28(35)31-24(29(36)32(27)6)17-23-15-9-8-10-16-23/h8-10,15-16,19-22,24-27,33-34H,7,11-14,17-18H2,1-6H3,(H,31,35)/t19-,20-,21+,22+,24+,25+,26-,27-/m0/s1
InChIKey CBHIZUMFCYMQFI-HDFLJASASA-N
SMILES O=C1O[C@H]([C@H](CCCC[C@H](O)C)C)C[C@@H](O)[C@H](C(=O)N[C@@H](C(N([C@H]1[C@H](CC)C)C)=O)CC2=CC=CC=C2)C
Metabolite of Species Details
Colletotrichumspecies S8 (NCBI:txid1552291) 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 Colletopeptide A (CHEBI:223980) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6R,9R,10R,12S)-6-benzyl-3-[(2S)-butan-2-yl]-10-hydroxy-12-[(2S,7R)-7-hydroxyoctan-2-yl]-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione