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PDBeChem : Molecule Descriptors
Molecule : LP4
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(47-48(42,43)44)28(25-36)45-34(31)41)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AJRPJFBMHCTNGK-XQJZMFRCSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(O)OC1C(OC(O)C(NC(=O)CC(O)CCCCCCCCCCC)C1OC(=O)CC(O)CCCCCCCCCCC)CO |
4 |
SMILES
|
CACTVS |
3.370 |
CCCCCCCCCCC[CH](O)CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1OC(=O)C[CH](O)CCCCCCCCCCC |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O |
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