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CHEBI:197938 - [Ile7]-surfactin

ChEBI IDCHEBI:197938
ChEBI Name[Ile7]-surfactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H93N7O13
Net Charge0
Average Mass1036.363
Monoisotopic Mass1035.68314
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(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)CC(CCCCCCCCCC(C)C)OC1=O
InChIInChI=1S/C53H93N7O13/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-42(61)54-37(23-24-43(62)63)47(66)55-38(25-31(4)5)48(67)56-39(26-32(6)7)50(69)59-45(34(10)11)52(71)58-41(29-44(64)65)49(68)57-40(27-33(8)9)51(70)60-46/h30-41,45-46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,62,63)(H,64,65)/t35-,36?,37-,38-,39+,40+,41-,45-,46-/m0/s1
InChIKeyJNNXJHQKBJBXQH-RBBWHCKKSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (8004708)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Ile7]-surfactin (CHEBI:197938) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual XrefsDatabases
8329363ChemSpider