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CHEBI:218994 - Cyanopeptoline CB071

ChEBI IDCHEBI:218994
ChEBI NameCyanopeptoline CB071
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H75ClN10O13
Net Charge0
Average Mass1035.638
Monoisotopic Mass1034.52036
SMILESCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2CC[C@@H](O)N(C2=O)C([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(=O)NC(C(C)C)C(=O)O[C@@H]1C
InChIInChI=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
InChIKeyNCIYGUIDUVAJPC-AZARJOBUSA-N
Species of MetaboliteComponentSourceComments
Aphanocapsa (ncbitaxon:1119) - PubMed (18670126)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78445610ChemSpider