CHEBI:213063 - Cochinmicin V

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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 Cochinmicin V
ChEBI ID CHEBI:213063
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H47N7O12
Net Charge 0
Average Mass 889.919
Monoisotopic Mass 889.32827
InChI InChI=1S/C46H47N7O12/c1-24-40(58)52-38(28-18-30(54)22-31(55)19-28)45(63)53-39(29-20-32(56)23-33(57)21-29)46(64)65-25(2)37(44(62)50-35(42(60)48-24)16-26-10-5-3-6-11-26)51-43(61)36(17-27-12-7-4-8-13-27)49-41(59)34-14-9-15-47-34/h3-15,18-25,35-39,47,54-57H,16-17H2,1-2H3,(H,48,60)(H,49,59)(H,50,62)(H,51,61)(H,52,58)(H,53,63)/t24-,25-,35?,36+,37-,38-,39+/m1/s1
InChIKey BAIAJPQVHAPGNS-RBZLOGTMSA-N
SMILES O=C1O[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)C=2NC=CC2)CC3=CC=CC=C3)C(=O)NC(C(=O)N[C@@H](C(N[C@@H](C(N[C@H]1C4=CC(O)=CC(=C4)O)=O)C5=CC(O)=CC(=C5)O)=O)C)CC6=CC=CC=C6)C
Metabolite of Species Details
Microbisporaspecies (NCBI:txid1898321) 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 )
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ChEBI Ontology
Outgoing Cochinmicin V (CHEBI:213063) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S)-1-[[(3S,6R,9R,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-pyrrole-2-carboxamide
Manual Xref Database
78440253 ChemSpider
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