Showing metabocard for Phellandral (MMDBc0047744)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:39 UTC
Update Date2024-04-30 20:29:20 UTC
Metabolite IDMMDBc0047744
Metabolite Identification
Common NamePhellandral
Description(S)-Phellandral is found in herbs and spices. (S)-Phellandral is a constituent of Anethum sowa (Indian dill)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634c2be3d20>


  Mrv0541 05061308352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005634c2be3d20>

HMDB0035600
     RDKit          3D
(S)-Phellandral
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.6699   -0.5026   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.0188    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.5338    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.5501    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.0078    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.1080    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.0784   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.0312   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.3030    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.3966   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -0.3242   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.5882   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.0410   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -0.3050   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.0860    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.9492    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.3281    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.2796    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -1.6456    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -0.4845    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.1024    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.3484    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.1239   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    0.2106   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.5123   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    0.2969   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -1.2645   -1.8565 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
 11  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  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005634c2be3d20>


  Mrv0541 05061308352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047744

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C1CCC(C=O)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3

> <INCHI_KEY>
AEVLWICMAHGAMS-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.389356930896376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.600534809333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.297098115806251

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.4946

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropylcyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00005634c2be3d20>

HMDB0035600
     RDKit          3D
(S)-Phellandral
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.6699   -0.5026   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.0188    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.5338    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.5501    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.0078    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.1080    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.0784   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -0.0312   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.3030    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.3966   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -0.3242   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.5882   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.0410   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -0.3050   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.0860    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.9492    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -1.3281    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.2796    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -1.6456    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -0.4845    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.1024    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.3484    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.1239   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    0.2106   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.5123   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    0.2969   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -1.2645   -1.8565 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
 11  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  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for #<Metabolite:0x00005634c2be3d20>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    7                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00005634c2be3d20>

COMPND    HMDB0035600
HETATM    1  C1  UNL     1      -2.670  -0.503  -0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.776  -0.019   0.155  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.357  -0.534   1.457  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.364  -0.550   0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.411   0.008   1.202  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.859  -0.108   1.075  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.421   0.078  -0.100  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.885  -0.031  -0.264  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.653  -0.303   0.692  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.583   0.397  -1.248  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.268  -0.324  -1.287  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.564  -1.588  -1.046  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.526   0.041  -1.905  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.720  -0.305  -0.647  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.706   1.086   0.136  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.386  -0.949   1.316  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.759  -1.328   1.908  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.453   0.280   2.202  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.441  -1.646   0.204  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.094  -0.485   2.145  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.179   1.102   1.361  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.474  -0.348   1.953  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.333   0.124  -1.233  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.162   0.211  -2.176  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.403   1.512  -1.234  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.421   0.297  -1.896  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.420  -1.265  -1.857  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   11   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8   10
CONECT    8    9    9   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for #<Metabolite:0x00005634c2be3d20>

CC(C)C1CCC(C=O)=CC1
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INCHI for #<Metabolite:0x00005634c2be3d20>

InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3
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SynonymsNot Available
Molecular FormulaC10H16O
Average Mass152.2334
Monoisotopic Mass152.120115134
IUPAC Name4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
Traditional Name4-isopropylcyclohex-1-ene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C=O)=CC1
InChI Identifier
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3
InChI KeyAEVLWICMAHGAMS-UHFFFAOYSA-N