Surfactin; Surfactin C1, 7-L-Isoleucine analogue
AlkaPlorer ID: AK314745
Synonym: 7-L-Isoleucinesurfactin C1, Surfactin A
IUPAC Name: 3-[3-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
Structure
SMILES: CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(CC(=O)O)N=C(O)C(C(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CCC(=O)O)N=C(O)CC(CCCCCCCCCC(C)C)OC1=O
InChI: InChI=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)
InChIKey: JNNXJHQKBJBXQH-UHFFFAOYSA-N
Reference
Structural and Conformational Studies of (Ile7) and (Leu7)Surfactins from Bacillus subtilis natto.
PubChem CID: 85330635
LOTUS: LTS0040555
COCONUT: CNP0133492.3
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus | Bacillaceae | Bacillales | Bacilli | Bacillota | None | Bacteria |
| Curvularia pallescens | Curvularia | Pleosporaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
| Bacillus licheniformis | Bacillus | Bacillaceae | Bacillales | Bacilli | Bacillota | None | Bacteria |
Properties Information
Molecule Weight: 1036.3629999999991
TPSA？: 329.03
MolLogP？: 10.924399999999991
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|