Showing metabocard for (1S,5S)-carveol (MMDBc0054028)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:47:09 UTC
Update Date2024-04-30 20:50:56 UTC
Metabolite IDMMDBc0054028
Metabolite Identification
Common Name(1S,5S)-carveol
Description(+)-cis-Carveol is found in caraway. (+)-cis-Carveol is a constituent of dill seed oil (Anethum graveolens)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9235d83d70>


  Mrv0541 02241209222D          

 11 11  0  0  1  0            999 V2000
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9235d83d70>

HMDB0035622
     RDKit          3D
(+)-cis-Carveol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.8284   -0.9431   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.2090   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.4447   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    0.3311    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0978    1.0290   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.6880   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.0549    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.3460    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.5999    1.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7177   -1.6945    1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -0.9855    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.0222   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.9020   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    1.4429   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    1.5368   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    2.3582   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.9390    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    0.7875   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    2.1327   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    1.0831   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.5400    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -1.2099    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -0.5483   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.2355    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -2.2816    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -1.6082    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -1.5616   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  1
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9235d83d70>


  Mrv0541 02241209222D          

 11 11  0  0  1  0            999 V2000
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054028

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=C)[C@H]1CC=C(C)[C@@H](O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1

> <INCHI_KEY>
BAVONGHXFVOKBV-UWVGGRQHSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.96152631114466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.9890015846666664

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.207236734718403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3959546522341704

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.995799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-cis-carveol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9235d83d70>

HMDB0035622
     RDKit          3D
(+)-cis-Carveol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.8284   -0.9431   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.2090   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.4447   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    0.3311    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0978    1.0290   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.6880   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.0549    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.3460    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.5999    1.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7177   -1.6945    1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -0.9855    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.0222   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -1.9020   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    1.4429   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    1.5368   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    2.3582   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.9390    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    0.7875   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    2.1327   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    1.0831   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.5400    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -1.2099    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -0.5483   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.2355    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -2.2816    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -1.6082    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -1.5616   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  1
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9235d83d70>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.668  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.334   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334   5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.668   2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.002   3.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.668   1.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f9235d83d70>

COMPND    HMDB0035622
HETATM    1  C1  UNL     1       2.828  -0.943  -0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.171   0.209  -0.365  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.914   1.445  -0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.770   0.331   0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.098   1.029  -0.970  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.529   0.688  -0.868  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.075  -0.055   0.071  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.541  -0.346   0.090  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.171  -0.600   1.123  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.718  -1.694   1.770  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.124  -0.985   0.390  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.864  -1.022  -0.722  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.355  -1.902  -0.168  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.268   1.443  -1.771  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.776   1.537  -0.013  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.311   2.358  -0.592  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.756   0.939   0.991  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.243   0.787  -2.019  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.006   2.133  -0.817  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.185   1.083  -1.632  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.054   0.540   0.566  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.732  -1.210   0.778  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.941  -0.548  -0.905  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.954   0.236   1.819  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.981  -2.282   2.091  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.756  -1.608   1.055  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.154  -1.562  -0.516  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    8   21   22   23
CONECT    9   10   11   24
CONECT   10   25
CONECT   11   26   27
END
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SMILES for #<Metabolite:0x00007f9235d83d70>

CC(=C)[C@H]1CC=C(C)[C@@H](O)C1
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INCHI for #<Metabolite:0x00007f9235d83d70>

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1
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Synonyms
ValueSource
(+)-(4S,6S)-cis-CarveolChEBI
(1S,5S)-CarveolChEBI
(4S,6S)-cis-CarveolChEBI
(+)-cis-P-Mentha-1,8-dien-6-olHMDB
(4S,6S)-P-Mentha-1,8-dien-6-olHMDB
Molecular FormulaC10H16O
Average Mass152.2334
Monoisotopic Mass152.120115134
IUPAC Name(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol
Traditional Name(+)-cis-carveol
CAS Registry NumberNot Available
SMILES
CC(=C)[C@H]1CC=C(C)[C@@H](O)C1
InChI Identifier
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1
InChI KeyBAVONGHXFVOKBV-UWVGGRQHSA-N