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CHEBI:199278 - Pumilacidin B

ChEBI IDCHEBI:199278
ChEBI NamePumilacidin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H93N7O13
Net Charge0
Average Mass1036.363
Monoisotopic Mass1035.68314
SMILESCC(C)CCCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)56-39(25-32(5)6)49(68)57-40(26-33(7)8)50(69)59-42(29-45(64)65)51(70)58-41(27-34(9)10)52(71)60-46(35(11)12)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,60,71)(H,62,63)(H,64,65)/t36?,37?,38?,39?,40?,41?,42-,46-/m0/s1
InChIKeyYYDHQQDSOVDOJR-DLNKYFFQSA-N
Species of MetaboliteComponentSourceComments
Bacillus pumilus (ncbitaxon:1408) - PubMed (2157695)
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 B (CHEBI:199278) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,9S)-9-(carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual XrefsDatabases
10479019ChemSpider