CHEBI:213840 - Cyanopeptolin CP962

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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 Cyanopeptolin CP962
ChEBI ID CHEBI:213840
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H66N10O13
Net Charge 0
Average Mass 979.102
Monoisotopic Mass 978.48108
InChI InChI=1S/C47H66N10O13/c1-6-11-35(59)51-32(24-37(61)62)41(64)55-39-26(4)70-46(69)38(25(2)3)54-42(65)33(22-28-15-17-29(58)18-16-28)56(5)45(68)34(23-27-12-8-7-9-13-27)57-36(60)20-19-31(44(57)67)53-40(63)30(52-43(39)66)14-10-21-50-47(48)49/h7-9,12-13,15-18,25-26,30-34,36,38-39,58,60H,6,10-11,14,19-24H2,1-5H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)
InChIKey MLBXACTYSJSPGO-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)CCC)CC(=O)O)C(=O)NC(C(=O)NC2CCC(N(C(C(N(C(C(NC1C(C)C)=O)CC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCCN=C(N)N)C
Metabolite of Species Details
Nostoc edaphicum CCNP1411 (NCBI:txid1472755) 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 Cyanopeptolin CP962 (CHEBI:213840) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
Manual Xref Database
78444465 ChemSpider
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