CHEBI:218994 - Cyanopeptoline CB071

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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 Cyanopeptoline CB071
ChEBI ID CHEBI:218994
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H75ClN10O13
Net Charge 0
Average Mass 1035.640
Monoisotopic Mass 1034.52036
InChI InChI=1S/C48H75ClN10O13/c1-9-11-12-15-35(60)53-31(18-21-37(62)63)42(65)57-39-27(6)72-47(70)38(25(3)4)56-43(66)33(24-28-16-19-34(71-8)29(49)23-28)58(7)46(69)40(26(5)10-2)59-36(61)20-17-32(45(59)68)55-41(64)30(54-44(39)67)14-13-22-52-48(50)51/h16,19,23,25-27,30-33,36,38-40,61H,9-15,17-18,20-22,24H2,1-8H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,50,51,52)/t26-,27+,30-,31-,32?,33-,36+,38?,39+,40?/m0/s1
InChIKey NCIYGUIDUVAJPC-AZARJOBUSA-N
SMILES ClC1=C(OC)C=CC(=C1)C[C@@H]2N(C(=O)C(N3C(=O)C(NC(=O)[C@H](CCCN=C(N)N)NC([C@@H]([C@H](OC(C(NC2=O)C(C)C)=O)C)NC(=O)[C@@H](NC(=O)CCCCC)CCC(=O)O)=O)CC[C@H]3O)[C@H](CC)C)C
Metabolite of Species Details
Aphanocapsa (NCBI:txid1119) 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 Cyanopeptoline CB071 (CHEBI:218994) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(4S)-5-[[(5S,11R,12R,15S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-4-(hexanoylamino)-5-oxopentanoic acid
Manual Xref Database
78445610 ChemSpider
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