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CHEBI:209460 - Pumilacidin C

ChEBI IDCHEBI:209460
ChEBI NamePumilacidin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H99N7O13
Net Charge0
Average Mass1078.444
Monoisotopic Mass1077.73009
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](CCCCCCCCCCCC(C)C)OC1=O
InChIInChI=1S/C56H99N7O13/c1-13-38(12)49-56(75)76-39(24-22-20-18-16-14-15-17-19-21-23-33(2)3)31-46(64)57-40(25-26-47(65)66)50(69)58-41(27-34(4)5)51(70)59-42(28-35(6)7)52(71)60-43(29-36(8)9)53(72)62-45(32-48(67)68)54(73)61-44(30-37(10)11)55(74)63-49/h33-45,49H,13-32H2,1-12H3,(H,57,64)(H,58,69)(H,59,70)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,65,66)(H,67,68)/t38?,39-,40+,41+,42-,43+,44-,45+,49+/m1/s1
InChIKeyLIXXXEJZGBROMS-ZIEMIZFUSA-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 C (CHEBI:209460) 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-(12-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
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