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CHEBI:219913 - Pelgipeptin B

ChEBI IDCHEBI:219913
ChEBI NamePelgipeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H90N12O12
Net Charge0
Average Mass1087.375
Monoisotopic Mass1086.68012
SMILESCCC(C)C1NC(=O)C(CCN)NC(=O)CC(C(C)C)OC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O
InChIInChI=1S/C53H90N12O12/c1-11-32(10)44-52(75)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)64-43(31(8)9)51(74)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41(30(6)7)26-42(67)57-34(17-20-54)46(69)65-44/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,75)(H,60,73)(H,61,68)(H,62,74)(H,63,72)(H,64,70)(H,65,69)
InChIKeyMPFVYQZRZAOSRX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Paenibacillus elgii (ncbitaxon:189691) - PubMed (20618851)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pelgipeptin B (CHEBI:219913) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
12,21,27-tris(2-aminoethyl)-18-benzyl-24-butan-2-yl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,31-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
Manual XrefsDatabases
78444901ChemSpider