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CHEBI:214462 - [Ile2,4,7]Surfactin

ChEBI IDCHEBI:214462
ChEBI Name[Ile2,4,7]Surfactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H91N7O13
Net Charge0
Average Mass1022.336
Monoisotopic Mass1021.66749
SMILESCCC(C)[C@@H]1NC(=O)C(CC(C)C)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)CC(CCCCCCCC(C)C)OC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C52H91N7O13/c1-13-32(10)43-50(69)55-38(26-31(8)9)48(67)58-44(33(11)14-2)51(70)56-39(28-42(63)64)47(66)54-37(25-30(6)7)49(68)59-45(34(12)15-3)52(71)72-35(22-20-18-16-17-19-21-29(4)5)27-40(60)53-36(46(65)57-43)23-24-41(61)62/h29-39,43-45H,13-28H2,1-12H3,(H,53,60)(H,54,66)(H,55,69)(H,56,70)(H,57,65)(H,58,67)(H,59,68)(H,61,62)(H,63,64)/t32?,33?,34?,35?,36-,37-,38?,39+,43+,44+,45+/m1/s1
InChIKeyOSAWXHGUPKHCMT-SCKMTRHSSA-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)
[Ile2,4,7]Surfactin (CHEBI:214462) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9S,12S,18S,21R)-3,12,18-tri(butan-2-yl)-9-(carboxymethyl)-25-(8-methylnonyl)-6,15-bis(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
78445596ChemSpider