Np mrd loader

Showing NP-Card for alpha-Pinene-oxide (NP0002757)

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Record Information
Version1.0
Created at2020-11-23 19:39:39 UTC
Updated at2021-08-12 19:52:03 UTC
NP-MRD IDNP0002757
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Pinene-oxide
Provided ByBMRBBMRB logo
Description alpha-Pinene-oxide is found in Ganoderma lucidum . It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (1S,2S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]Octane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002757 (alpha-Pinene-oxide)


     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.0585    1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -1.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    2.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    3.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -1.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    1.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -3.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
  6  2  1  0
 10  7  1  0
 11  4  1  0
  1 12  1  6
  1 13  1  0
  1 14  1  0
  3 15  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  1
  5 20  1  0
  6 21  1  6
  8 22  1  6
  8 23  1  0
  8 24  1  0
 10 25  1  1
 11 26  1  6
 11 27  1  0
M  END
Download

3D MOL for NP0002757 (alpha-Pinene-oxide)

NP0002757
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.0172    0.7794   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.2023   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.1866   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.4067    1.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1702   -0.8826    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -0.9386    0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4181   -0.0310   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3965   -0.4758   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.2631    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    1.2259    0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0787    1.5234    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.9339   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    0.4335   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.7738   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.8425   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.3499    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -2.1386   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    0.5884    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.6850    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.7091    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.9385   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.9243   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -1.2296   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.3569   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.1076    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    1.6486    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    2.4934    0.8755 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  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6  2  1  0
 10  7  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  6
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  6
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for NP0002757 (alpha-Pinene-oxide)


     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.0585    1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -1.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    2.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    3.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -1.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    1.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -2.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -3.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
  6  2  1  0
 10  7  1  0
 11  4  1  0
  1 12  1  6
  1 13  1  0
  1 14  1  0
  3 15  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  1
  5 20  1  0
  6 21  1  6
  8 22  1  6
  8 23  1  0
  8 24  1  0
 10 25  1  1
 11 26  1  6
 11 27  1  0
M  END
> <DATABASE_ID>
NP0002757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12O[C@@H]1C[C@@H]1C[C@H]2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1

> <INCHI_KEY>
NQFUSWIGRKFAHK-OORONAJNSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.77717002551417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

> <JCHEM_LOGP>
1.9788336679999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226627812474885

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
43.4058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002757 (alpha-Pinene-oxide)

NP0002757
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.0172    0.7794   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.2023   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.1866   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.4067    1.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1702   -0.8826    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -0.9386    0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4181   -0.0310   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3965   -0.4758   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.2631    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    1.2259    0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0787    1.5234    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.9339   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    0.4335   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.7738   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.8425   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.3499    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -2.1386   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    0.5884    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.6850    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.7091    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.9385   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.9243   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -1.2296   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.3569   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.1076    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    1.6486    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    2.4934    0.8755 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  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6  2  1  0
 10  7  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  6
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  6
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for NP0002757 (alpha-Pinene-oxide)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       5.084  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.438  -2.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.524  -2.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.016  -0.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.898   1.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.354   0.577   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.483  -1.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.735   0.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.646  -0.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.027  -1.442   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.428  -0.939   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    4    5    9                                                  
CONECT    7    4    9   10                                                  
CONECT    8    5   10   11                                                  
CONECT    9    1    2    6    7                                             
CONECT   10    3    7    8   11                                             
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   26    0
END
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3D PDB for NP0002757 (alpha-Pinene-oxide)

COMPND    NP0002757
HETATM    1  C1  UNL     1      -1.017   0.779  -1.384  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.070  -0.202  -0.268  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.211  -1.187  -0.299  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.910   0.407   1.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.170  -0.883   1.498  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.241  -0.939   0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.418  -0.031  -0.160  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.396  -0.476  -1.217  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.167   0.263   1.083  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.300   1.226   0.351  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.079   1.523   1.150  1.00  0.00           C  
HETATM   12  H1  UNL     1       0.000   0.934  -1.743  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.729   0.433  -2.180  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.429   1.774  -1.057  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.992  -0.842  -0.993  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.643  -1.350   0.710  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.809  -2.139  -0.710  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.833   0.588   1.668  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.716  -0.685   2.138  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.812  -1.709   1.813  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.312  -1.938  -0.402  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.911  -0.924  -2.085  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.072  -1.230  -0.720  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.065   0.357  -1.521  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.916   2.108   0.080  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.408   1.649   2.223  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.375   2.493   0.875  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    6
CONECT    3   15   16   17
CONECT    4    5   11   18
CONECT    5    6   19   20
CONECT    6    7   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11   25
CONECT   11   26   27
END
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SMILES for NP0002757 (alpha-Pinene-oxide)

C[C@@]12O[C@@H]1C[C@@H]1C[C@H]2C1(C)C
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INCHI for NP0002757 (alpha-Pinene-oxide)

InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name(1S,2S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane
Traditional Name(1S,2S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane
CAS Registry NumberNot Available
SMILES
C[C@@]12O[C@@H]1C[C@@H]1C[C@H]2C1(C)C
InChI Identifier
InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1
InChI KeyNQFUSWIGRKFAHK-OORONAJNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Cannabis sativaCannabisDB
      Not Available
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Ganoderma lucidumFungi
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.98ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.41 m³·mol⁻¹ChemAxon
Polarizability17.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID76256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84531
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]