3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-12-isopropyl-25-[(7S)-7-methylnonyl]-3,6,15,18-tetrakis(2-methylpropyl)-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: AK142008
Synonym: None
IUPAC Name: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-[(7S)-7-methylnonyl]-3,6,15,18-tetrakis(2-methylpropyl)-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)CCCCCC[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/C51H89N7O13/c1-13-33(12)18-16-14-15-17-19-34-26-41(59)52-35(20-21-42(60)61)45(64)53-36(22-28(2)3)46(65)55-38(24-30(6)7)49(68)58-44(32(10)11)50(69)56-39(27-43(62)63)48(67)54-37(23-29(4)5)47(66)57-40(25-31(8)9)51(70)71-34/h28-40,44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)/t33-,34+,35-,36-,37+,38+,39-,40-,44-/m0/s1
InChIKey: OPHUMQUDIPTYMA-KBJOKBICSA-N
Reference
New C14-surfactin methyl ester from the marine bacterium Bacillus pumilus KMM 456
PubChem CID: 162964677
LOTUS: LTS0157345
SuperNatural Ⅲ: SN0271632-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bacillus pumilus | Bacillus | Bacillaceae | Bacillales | Bacilli | Bacillota | None | Bacteria |
Properties Information
Molecule Weight: 1008.309
TPSA？: 329.03
MolLogP？: 10.144199999999998
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|