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SKM : Summary
Code
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SKM
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One-letter code
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X
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Molecule name
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(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
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Synonyms
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SHIKIMATE
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Systematic names
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Formula
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C7 H10 O5
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Formal charge
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0
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Molecular weight
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174.151 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C1=CC(O)C(O)C(O)C1 |
SMILES
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CACTVS |
3.341 |
O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C(C(C(C=C1C(=O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O |
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IUPAC InChI | InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 |
IUPAC InChI key | JXOHGGNKMLTUBP-HSUXUTPPSA-N |
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wwPDB Information |
Atom count
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22 (12 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-08-16
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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