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CHEBI:219558 - Paenilarvin B

ChEBI IDCHEBI:219558
ChEBI NamePaenilarvin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H80N12O15
Net Charge0
Average Mass1113.281
Monoisotopic Mass1112.58661
SMILESCCC(C)CCCCCCCCCC[C@H]1CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C52H80N12O15/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)58-38(28-45(71)72)50(77)60-34(23-30-16-18-32(65)19-17-30)47(74)62-36(26-42(55)68)48(75)59-33(20-21-40(53)66)52(79)64-22-12-15-39(64)51(78)63-37(27-43(56)69)49(76)61-35(25-41(54)67)46(73)57-31/h16-19,29,31,33-39,65H,3-15,20-28H2,1-2H3,(H2,53,66)(H2,54,67)(H2,55,68)(H2,56,69)(H,57,73)(H,58,70)(H,59,75)(H,60,77)(H,61,76)(H,62,74)(H,63,78)(H,71,72)/t29?,31-,33-,34+,35-,36+,37+,38-,39+/m0/s1
InChIKeyKJDSWTGPGYBHSG-HXRQOFQASA-N
Species of MetaboliteComponentSourceComments
Paenibacillus larvae (ncbitaxon:1464) - PubMed (25069424)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Paenilarvin B (CHEBI:219558) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[(3S,6R,9R,12S,16S,19S,22R,25R)-6,19,22-tris(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid
Manual XrefsDatabases
78442840ChemSpider