LTC
Summary
| Name: | (2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate |
| Synonyms: | Lipoteichoic acid |
| Formula: | C39 H70 N2 O13 |
| Formal charge: | 0 |
| Formula weight: | 774.979 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-beta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(heptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate |
| OpenEye OEToolkits | 1.6.1 | [(2S)-1-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-acetamido-5-azanyl-4-hydroxy-6-methyl-oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-heptanoyloxy-propan-2-yl] pentadec-7-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(NC2C(O)C(N)C(OC2OC1C(O)C(OC(OCC(OC(=O)CCCCC\C=C/CCCCCCC)COC(=O)CCCCCC)C1O)CO)C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](N)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)COC(=O)CCCCCC |
| SMILES | CACTVS | 3.352 | CCCCCCCC=CCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](C)[CH](N)[CH](O)[CH]2NC(C)=O)[CH]1O)COC(=O)CCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCC=CCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCC=CCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)/b15-14-/t26-,28-,29-,32+,33-,34-,35+,36-,37+,38+,39+/m1/s1 |
| InChIKey | InChI | 1.03 | PANDRCFROUDETH-PVQRVOPISA-N |
