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CHEBI:219907 - Pelgipeptin A

ChEBI IDCHEBI:219907
ChEBI NamePelgipeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H88N12O12
Net Charge0
Average Mass1073.348
Monoisotopic Mass1072.66447
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(C(C)C)NC(=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)NC1=O
InChIInChI=1S/C52H88N12O12/c1-27(2)22-36-47(70)57-35(18-21-55)46(69)64-43(31(9)10)51(74)61-37(23-28(3)4)48(71)62-39(26-65)52(75)76-40(29(5)6)25-41(66)56-33(16-19-53)45(68)63-42(30(7)8)50(73)58-34(17-20-54)44(67)60-38(49(72)59-36)24-32-14-12-11-13-15-32/h11-15,27-31,33-40,42-43,65H,16-26,53-55H2,1-10H3,(H,56,66)(H,57,70)(H,58,73)(H,59,72)(H,60,67)(H,61,74)(H,62,71)(H,63,68)(H,64,69)
InChIKeyBKXFLPALZOSCBA-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 A (CHEBI:219907) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
12,21,27-tris(2-aminoethyl)-18-benzyl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24,31-tri(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
78444900ChemSpider