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CHEBI:223475 - Anteiso-C15 Ile2,7 surfactin

ChEBI IDCHEBI:223475
ChEBI NameAnteiso-C15 Ile2,7 surfactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H93N7O13
Net Charge0
Average Mass1036.363
Monoisotopic Mass1035.68314
SMILESCCC(C)CCCCCCCCC1CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C53H93N7O13/c1-13-33(10)22-20-18-16-17-19-21-23-36-28-41(61)54-37(24-25-42(62)63)47(66)59-45(34(11)14-2)52(71)56-39(27-31(6)7)49(68)58-44(32(8)9)51(70)57-40(29-43(64)65)48(67)55-38(26-30(4)5)50(69)60-46(35(12)15-3)53(72)73-36/h30-40,44-46H,13-29H2,1-12H3,(H,54,61)(H,55,67)(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,69)(H,62,63)(H,64,65)/t33?,34-,35+,36?,37-,38+,39+,40-,44-,45-,46-/m1/s1
InChIKeyNTVABXIXFOBNOR-GQEHYRNESA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (32655142)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Anteiso-C15 Ile2,7 surfactin (CHEBI:223475) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3R,6S,9R,12R,15S,18R,21R)-18-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15-bis(2-methylpropyl)-25-(9-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