S3P
Summary
Name: | SHIKIMATE-3-PHOSPHATE |
Formula: | C7 H11 O8 P |
Formal charge: | 0 |
Formula weight: | 254.131 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid |
OpenEye OEToolkits | 1.5.0 | (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1 |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O |
SMILES | CACTVS | 3.341 | O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1 |
InChIKey | InChI | 1.03 | QYOJSKGCWNAKGW-PBXRRBTRSA-N |