Showing metabocard for Orthophosphoric monoester (MMDBc0031942)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:55:56 UTC
Update Date2022-08-31 18:26:39 UTC
Metabolite IDMMDBc0031942
Metabolite Identification
Common NameOrthophosphoric monoester
DescriptionAn organic phosphate that is phosphoric acid in which one of the hydrogens is replaced by an organyl group
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fca48c4d1e0>

 
  Mrv1533006051502102D          
 
  8  8  0  0  0  0            999 V2000
   17.3735  -10.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   -9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3735  -10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0881   -9.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9443  -10.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   -8.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623  -11.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9443  -10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca48c4d1e0>

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3D SDF for #<Metabolite:0x00007fca48c4d1e0>
 
  Mrv1533006051502102D          
 
  8  8  0  0  0  0            999 V2000
   17.3735  -10.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   -9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3735  -10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0881   -9.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9443  -10.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   -8.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623  -11.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9443  -10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031942

> <DATABASE_NAME>
MIME

> <SMILES>
OC1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2

> <INCHI_KEY>
ODZTXUXIYGJLMC-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
114.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.010655709461279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxycyclohexan-1-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.6171283439999998

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.85536916607993

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.410456100969071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4940634116906555

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
29.7396

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxycyclohexanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fca48c4d1e0>
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PDB for #<Metabolite:0x00007fca48c4d1e0>
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      32.431 -18.681   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.103 -17.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.431 -20.221   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.764 -17.914   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      29.763 -18.681   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      31.103 -16.368   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      31.103 -20.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.763 -20.221   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    2    8                                                       
CONECT    6    2                                                            
CONECT    7    3    8                                                       
CONECT    8    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for #<Metabolite:0x00007fca48c4d1e0>
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SMILES for #<Metabolite:0x00007fca48c4d1e0>
OC1CCCCC1=O
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INCHI for #<Metabolite:0x00007fca48c4d1e0>
InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2
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Synonyms
ValueSource
2-HydroxycyclohexanoneChEBI
AdipoinChEBI
Molecular FormulaC6H10O2
Average Mass114.144
Monoisotopic Mass114.068079562
IUPAC Name2-hydroxycyclohexan-1-one
Traditional Name2-hydroxycyclohexanone
CAS Registry NumberNot Available
SMILES
OC1CCCCC1=O
InChI Identifier
InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2
InChI KeyODZTXUXIYGJLMC-UHFFFAOYSA-N