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CHEBI:219553 - Paenilarvin A

ChEBI IDCHEBI:219553
ChEBI NamePaenilarvin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H81N13O14
Net Charge0
Average Mass1112.297
Monoisotopic Mass1111.60259
SMILESCCC(C)CCCCCCCCCC[C@H]1CC(=O)N[C@@H](CC(N)=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/C52H81N13O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-45(72)59-35(25-41(54)68)48(75)61-34(23-30-16-18-32(66)19-17-30)47(74)63-37(27-43(56)70)49(76)60-33(20-21-40(53)67)52(79)65-22-12-15-39(65)51(78)64-38(28-44(57)71)50(77)62-36(26-42(55)69)46(73)58-31/h16-19,29,31,33-39,66H,3-15,20-28H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)/t29?,31-,33-,34+,35-,36-,37+,38+,39+/m0/s1
InChIKeyXKKADACNPRYILN-GMDHZIEOSA-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 A (CHEBI:219553) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,6R,9R,12S,16S,19S,22R,25R)-6,12,19,22-tetrakis(2-amino-2-oxoethyl)-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-3-yl]propanamide
Manual XrefsDatabases
78442839ChemSpider