3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-12-isopropyl-3,6,15,18-tetrakis(2-methylpropyl)-25-[(9S)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
AlkaPlorer ID: AK104204
Synonym: None
IUPAC Name: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-[(9S)-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
Structure
SMILES: CC[C@H](C)CCCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(C)C)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](CC(C)C)C(=O)O1
InChI: InChI=1S/C53H93N7O13/c1-13-35(12)20-18-16-14-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-30(2)3)48(67)57-40(26-32(6)7)51(70)60-46(34(10)11)52(71)58-41(29-45(64)65)50(69)56-39(25-31(4)5)49(68)59-42(27-33(8)9)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t35-,36+,37-,38-,39+,40+,41-,42-,46-/m0/s1
InChIKey: AUGDZMMHGKDWLQ-FVGVGPMKSA-N
Reference
New C14-surfactin methyl ester from the marine bacterium Bacillus pumilus KMM 456
PubChem CID: 162852186
LOTUS: LTS0036303
SuperNatural Ⅲ: SN0015576-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bacillus pumilus | Bacillus | Bacillaceae | Bacillales | Bacilli | Bacillota | None | Bacteria |
Properties Information
Molecule Weight: 1036.3629999999998
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 |
|---|