EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:227419 - [Ile4,7]Surfactin

ChEBI IDCHEBI:227419
ChEBI Name[Ile4,7]Surfactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H95N7O13
Net Charge0
Average Mass1050.390
Monoisotopic Mass1049.69879
SMILESCCCCCCCCCCCCC1CC(=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](C(C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)CC)C(=O)O1
InChIInChI=1S/C54H95N7O13/c1-12-15-16-17-18-19-20-21-22-23-24-37-30-43(62)55-38(25-26-44(63)64)48(67)56-39(27-32(4)5)49(68)57-40(28-33(6)7)51(70)60-46(35(10)13-2)53(72)59-42(31-45(65)66)50(69)58-41(29-34(8)9)52(71)61-47(36(11)14-3)54(73)74-37/h32-42,46-47H,12-31H2,1-11H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)/t35?,36?,37?,38-,39+,40?,41-,42+,46+,47+/m1/s1
InChIKeyDCVYAIBFFGAECK-LKSNKCOCSA-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)
[Ile4,7]Surfactin (CHEBI:227419) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9S,12S,18S,21R)-3,12-di(butan-2-yl)-9-(carboxymethyl)-25-dodecyl-6,15,18-tris(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
78445602ChemSpider