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CHEBI:201156 - [Ile4]Surfactin

ChEBI IDCHEBI:201156
ChEBI Name[Ile4]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](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CC(CCCCCCCC(C)C)OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C52H91N7O13/c1-13-34(12)45-51(70)57-40(28-44(63)64)49(68)55-38(24-31(6)7)48(67)58-41(26-33(10)11)52(71)72-35(20-18-16-14-15-17-19-29(2)3)27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(4)5)47(66)56-39(25-32(8)9)50(69)59-45/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t34?,35?,36-,37+,38?,39?,40+,41?,45+/m1/s1
InChIKeyQEGFOSWCWBEMBL-HTDZGTMDSA-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)
[Ile4]Surfactin (CHEBI:201156) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(9S,12S,18S,21R)-12-butan-2-yl-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(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
78445582ChemSpider