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CHEBI:209455 - Pumilacidin A

ChEBI IDCHEBI:209455
ChEBI NamePumilacidin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H95N7O13
Net Charge0
Average Mass1050.390
Monoisotopic Mass1049.69879
SMILESCCC(C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H](CCCCCCCCCC(C)C)OC1=O
InChIInChI=1S/C54H95N7O13/c1-13-36(12)47-54(73)74-37(22-20-18-16-14-15-17-19-21-31(2)3)29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(4)5)49(68)57-40(26-33(6)7)50(69)58-41(27-34(8)9)51(70)60-43(30-46(65)66)52(71)59-42(28-35(10)11)53(72)61-47/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,63,64)(H,65,66)/t36?,37-,38+,39+,40-,41+,42-,43+,47+/m1/s1
InChIKeyRHFHWIXLACKOTE-BIDWAXEHSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (30158478)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pumilacidin A (CHEBI:209455) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-3-butan-2-yl-9-(carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual XrefsDatabases
71044440ChemSpider