Showing metabocard for Phosphoprotein (MMDBc0031932)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:55:33 UTC
Update Date2024-10-07 01:48:58 UTC
Metabolite IDMMDBc0031932
Metabolite Identification
Common NamePhosphoprotein
DescriptionProtein which is posttranslationally modified by the attachment of either a single phosphate group, or of a complex molecule, such as 5'-phospho-DNA, through a phosphate group. Target amino acid is usually serine, threonine or tyrosine residues (mostly in eukaryotes), aspartic acid or histidine residues (mostly in prokaryotes).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca065e08>


  Mrv1652309042000382D          

 11 11  0  0  0  0            999 V2000
   -0.3466   -0.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0550   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.0399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3025    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0826   -0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645ca065e08>

HMDB0035763
     RDKit          3D
(+)-Neomenthol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.6959    1.0766    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.1406    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.3546    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.2148   -0.7246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1556   -1.4458   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.1321   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.2368    0.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3922    0.4935   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.7522    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.9780   -0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4644    2.1803   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    1.9088    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    0.8232    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.3561   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.0672    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.8516   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -2.0852    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.0559    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.3105   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.5941    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -2.3325   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.1216   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.7394   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.9051    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    1.5398   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.0095   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    0.5728    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.3844    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.7125    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    1.0863   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.7330    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  1
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  6
 11 31  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645ca065e08>


  Mrv1652309042000382D          

 11 11  0  0  0  0            999 V2000
   -0.3466   -0.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0550   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.0399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3025    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0826   -0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031932

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1

> <INCHI_KEY>
NOOLISFMXDJSKH-UTLUCORTSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.399617166020654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6642731470000007

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54964736878105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087842408951696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.4453

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-neomenthol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00005645ca065e08>

HMDB0035763
     RDKit          3D
(+)-Neomenthol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.6959    1.0766    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.1406    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.3546    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.2148   -0.7246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1556   -1.4458   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.1321   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.2368    0.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3922    0.4935   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.7522    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.9780   -0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4644    2.1803   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    1.9088    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    0.8232    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.3561   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.0672    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.8516   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -2.0852    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.0559    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.3105   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.5941    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -2.3325   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.1216   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.7394   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.9051    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    1.5398   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.0095   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    0.5728    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.3844    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.7125    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    1.0863   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    2.7330    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  1
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  6
 11 31  1  0
M  END
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PDB for #<Metabolite:0x00005645ca065e08>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.647  -1.143   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.969  -0.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.941   1.191   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.590   1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.565   3.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.729   1.148   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.701  -0.398   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.021  -1.189   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.021  -3.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.675  -2.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.644  -3.477   0.000  0.00  0.00           C+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00005645ca065e08>

COMPND    HMDB0035763
HETATM    1  C1  UNL     1      -2.696   1.077   0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.850  -0.141   0.281  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.743  -1.355   0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.707  -0.215  -0.725  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.156  -1.446  -0.452  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.574  -1.132  -0.866  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.170  -0.237   0.197  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.392   0.493  -0.260  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.109   0.752   0.615  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.187   0.978  -0.566  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.464   2.180  -0.428  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.484   1.909   0.706  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.764   0.823   0.165  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.558   1.356  -1.054  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.438  -0.067   1.316  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.618  -1.852  -0.808  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.557  -2.085   0.983  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.824  -1.056   0.289  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.146  -0.310  -1.736  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.149  -1.594   0.653  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.232  -2.332  -0.991  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.118  -2.122  -0.871  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.665  -0.739  -1.881  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.442  -0.905   1.052  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.157   1.540  -0.556  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.920  -0.009  -1.094  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.088   0.573   0.616  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.588   0.384   1.500  1.00  0.00           H  
HETATM   29  H18 UNL     1       1.593   1.712   0.868  1.00  0.00           H  
HETATM   30  H19 UNL     1       0.859   1.086  -1.466  1.00  0.00           H  
HETATM   31  H20 UNL     1      -0.087   2.733   0.281  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   10   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   30
CONECT   11   31
END
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SMILES for #<Metabolite:0x00005645ca065e08>

CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
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INCHI for #<Metabolite:0x00005645ca065e08>

InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
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Synonyms
ValueSource
(1S,2S,5R)-(+)-NeomentholHMDB
(1S,2S,5R)-2-Isopropyl-5-methylcyclohexanolHMDB
(1S,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexan-1-olHMDB
(1S,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexanolHMDB
D-NeomentholHMDB
FEMA 2666HMDB
Molecular FormulaC10H20O
Average Mass156.2652
Monoisotopic Mass156.151415262
IUPAC Name(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
Traditional Name(+)-neomenthol
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
InChI Identifier
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChI KeyNOOLISFMXDJSKH-UTLUCORTSA-N