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CHEBI:201263 - [Leu4]Surfactin

ChEBI IDCHEBI:201263
ChEBI Name[Leu4]Surfactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H91N7O13
Net Charge0
Average Mass1022.336
Monoisotopic Mass1021.66749
SMILESCC(C)CCCCCCCC1CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1
InChIInChI=1S/C52H91N7O13/c1-29(2)18-16-14-13-15-17-19-35-27-43(60)53-36(20-21-44(61)62)46(65)54-37(22-30(3)4)47(66)55-38(23-31(5)6)48(67)56-39(24-32(7)8)49(68)58-41(28-45(63)64)51(70)57-40(25-33(9)10)50(69)59-42(26-34(11)12)52(71)72-35/h29-42H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,66)(H,56,67)(H,57,70)(H,58,68)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37+,38?,39+,40?,41+,42?/m1/s1
InChIKeyQFZINZVLKJMTRW-PTCXZMPQSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (9230480)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Leu4]Surfactin (CHEBI:201263) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-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
78445583ChemSpider