|
KOJ : Summary
Code
|
KOJ
|
One-letter code
|
X
|
Molecule name
|
5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE
|
Systematic names
|
|
Formula
|
C6 H6 O4
|
Formal charge
|
0
|
Molecular weight
|
142.109 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1C=C(OC=C1O)CO |
SMILES
|
CACTVS |
3.341 |
OCC1=CC(=O)C(=CO1)O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=C(OC=C(C1=O)O)CO |
Canonical SMILES
|
CACTVS |
3.341 |
OCC1=CC(=O)C(=CO1)O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=C(OC=C(C1=O)O)CO |
|
IUPAC InChI | InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 |
IUPAC InChI key | BEJNERDRQOWKJM-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
16 (10 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2001-11-23
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|