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Showing NP-Card for (1R)-(-)-Myrtenal (NP0002779)

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Record Information
Version1.0
Created at2020-11-23 19:40:13 UTC
Updated at2021-08-12 19:52:07 UTC
NP-MRD IDNP0002779
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1R)-(-)-Myrtenal
Provided ByBMRBBMRB logo
Description(1S,5R)-6,6-dimethylbicyclo[3.1.1]Hept-2-ene-2-carbaldehyde belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (1R)-(-)-Myrtenal is found in Angelica pubescens f.biserrata , Anthemis aciphylla, Anthemis aciphylla BOISS.var.discoidea BOISS, Chamaecyparis formosensis, Chamaecyparis obtusa, Chamaemelum nobile , Dittrichia graveolens , Eucalyptus globulus, Mentha arvensis L. , Persicaria minor, Phagnalon sordidum, Pinus sibirica, Polygonum minus, Turnera diffusa , Xylopia aethiopica and Xylopia parviflora . It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (1S,5R)-6,6-dimethylbicyclo[3.1.1]Hept-2-ene-2-carbaldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002779 ((1R)-(-)-Myrtenal)


     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1343   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    1.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -1.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -1.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -1.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    0.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    2.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    3.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    3.7023    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  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
  2 10  1  1
 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  1
  5 19  1  1
  5 20  1  0
  6 21  1  0
  8 22  1  0
 10 23  1  1
 11 24  1  1
 11 25  1  0
M  END
Download

3D MOL for NP0002779 ((1R)-(-)-Myrtenal)

NP0002779
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.1474   -0.9300    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -0.3270   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.5054   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    1.1150    0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3889    1.7915   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    0.9257   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.2558    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -1.1312    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -2.2649    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.6766    0.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1051    0.4924    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -1.4221    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -1.7409   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -0.1420    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.7190   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    0.4117   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -1.3303   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    1.6899    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    2.6815    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    2.2057   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3068   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.7773   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.6451    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    0.2012    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.0462    2.0032 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  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10  2  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  0
  8 22  1  0
 10 23  1  1
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for NP0002779 ((1R)-(-)-Myrtenal)


     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1343   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    1.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -1.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -1.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -1.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    0.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    2.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    3.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    3.7023    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  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
  2 10  1  1
 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  1
  5 19  1  1
  5 20  1  0
  6 21  1  0
  8 22  1  0
 10 23  1  1
 11 24  1  1
 11 25  1  0
M  END
> <DATABASE_ID>
NP0002779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H]2C[C@@H]1C(C=O)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1

> <INCHI_KEY>
KMRMUZKLFIEVAO-RKDXNWHRSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.274075079957097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

> <JCHEM_LOGP>
1.8347377930000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.469792215667387

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.5141

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002779 ((1R)-(-)-Myrtenal)

NP0002779
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.1474   -0.9300    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -0.3270   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.5054   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    1.1150    0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3889    1.7915   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    0.9257   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.2558    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -1.1312    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -2.2649    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -0.6766    0.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1051    0.4924    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -1.4221    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -1.7409   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -0.1420    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.7190   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    0.4117   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -1.3303   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    1.6899    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    2.6815    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    2.2057   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3068   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.7773   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.6451    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    0.2012    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.0462    2.0032 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  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10  2  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  0
  8 22  1  0
 10 23  1  1
 11 24  1  0
 11 25  1  0
M  END
Download

PDB for NP0002779 ((1R)-(-)-Myrtenal)

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       0.470  -0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.479   1.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.734   0.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.958  -1.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.301   0.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.746   2.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.970   1.626   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.419  -1.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.430   1.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.654   0.302   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.981   4.293   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    8    9                                                       
CONECT    6    7   11                                                       
CONECT    7    3    6    9                                                  
CONECT    8    4    5   10                                                  
CONECT    9    5    7   10                                                  
CONECT   10    1    2    8    9                                             
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for NP0002779 ((1R)-(-)-Myrtenal)

COMPND    NP0002779
HETATM    1  C1  UNL     1      -2.147  -0.930   0.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.921  -0.327  -0.135  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.808  -0.505  -1.609  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.704   1.115   0.346  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.389   1.792  -0.416  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.577   0.926  -0.544  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.557  -0.256   0.021  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.716  -1.131   0.007  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.700  -2.265   0.549  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.297  -0.677   0.684  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.105   0.492   1.597  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.956  -1.422   1.441  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.560  -1.741  -0.200  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.922  -0.142   0.547  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.198  -0.719  -1.980  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.227   0.412  -2.093  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.500  -1.330  -1.917  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.610   1.690   0.476  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.711   2.681   0.198  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.044   2.206  -1.379  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.421   1.307  -1.104  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.607  -0.777  -0.488  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.301  -1.645   1.180  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.838   0.201   2.354  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.781   1.046   2.003  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   10
CONECT    3   15   16   17
CONECT    4    5   11   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   10
CONECT    8    9    9   22
CONECT   10   11   23
CONECT   11   24   25
END
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SMILES for NP0002779 ((1R)-(-)-Myrtenal)

CC1(C)[C@H]2C[C@@H]1C(C=O)=CC2
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INCHI for NP0002779 ((1R)-(-)-Myrtenal)

InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O
Average Mass150.2210 Da
Monoisotopic Mass150.10447 Da
IUPAC Name(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Traditional Name(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1(C)[C@H]2C[C@@H]1C(C=O)=CC2
InChI Identifier
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1
InChI KeyKMRMUZKLFIEVAO-RKDXNWHRSA-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
Angelica pubescens f.biserrataPlant
Anthemis aciphyllaLOTUS Database
Anthemis aciphylla BOISS.var.discoidea BOISSPlant
Chamaecyparis formosensisLOTUS Database
Chamaecyparis obtusaLOTUS Database
Chamaemelum nobilePlant
Dittrichia graveolensPlant
Eucalyptus globulusLOTUS Database
Mentha arvensisPlant
Persicaria minorLOTUS Database
Phagnalon sordidumPlant
Pinus sibiricaPlant
Polygonum minusPlant
Turnera diffusaPlant
Xylopia aethiopicaPlant
Xylopia parvifloraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP1.83ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.51 m³·mol⁻¹ChemAxon
Polarizability17.27 ųChemAxon
Number of Rings2ChemAxon
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 ID1013321
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1201528
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 ]