Showing metabocard for (-)-beta-Pinene (MMDBc0050002)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 19:41:07 UTC
Update Date2024-04-30 20:42:35 UTC
Metabolite IDMMDBc0050002
Metabolite Identification
Common Name(-)-beta-Pinene
Description(-)-beta-Pinene, also known as terbenthene or (1S,5S)-b-pinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (-)-beta-pinene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on (-)-beta-Pinene.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000559d03024a40>


  Mrv1652309272007312D          

 10 11  0  0  0  0            999 V2000
 9999.060510001.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.530810000.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0543 9999.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479110000.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.054210000.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.339710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3397 9999.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0542 9999.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7687 9999.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.768710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
 10  4  2  0  0  0  0
  5  3  1  1  0  0  0
  7  3  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000559d03024a40>

HMDB0036559
     RDKit          3D
(-)-beta-Pinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6960    2.0862   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8581   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.3109   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.3086   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.3228    0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063   -0.8856    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.5469    0.9182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0375   -0.0315    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    0.6269   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.1187    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    2.9341    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    2.2533   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -0.7384   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.0193   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -2.3151   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.0950   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -2.2429    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.1583    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.1535    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    1.2646    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.7669   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    0.0351   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.6219   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.9330    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.6648    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -0.6004    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  1
  6 18  1  0
  6 19  1  0
  7 20  1  1
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000559d03024a40>


  Mrv1652309272007312D          

 10 11  0  0  0  0            999 V2000
 9999.060510001.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.530810000.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0543 9999.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479110000.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.054210000.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.339710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3397 9999.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0542 9999.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7687 9999.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.768710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
 10  4  2  0  0  0  0
  5  3  1  1  0  0  0
  7  3  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0050002

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1

> <INCHI_KEY>
WTARULDDTDQWMU-IUCAKERBSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.13657364742479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-β-pinene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000559d03024a40>

HMDB0036559
     RDKit          3D
(-)-beta-Pinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6960    2.0862   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8581   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.3109   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.3086   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.3228    0.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063   -0.8856    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.5469    0.9182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0375   -0.0315    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    0.6269   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.1187    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    2.9341    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    2.2533   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -0.7384   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.0193   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -2.3151   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.0950   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -2.2429    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.1583    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.1535    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    1.2646    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.7669   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    0.0351   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.6219   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.9330    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.6648    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -0.6004    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  1
  6 18  1  0
  6 19  1  0
  7 20  1  1
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for #<Metabolite:0x0000559d03024a40>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.9138668.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.9248666.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.7688666.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.4288667.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8666.7688667.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.4348667.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8665.4348665.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.7688664.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8668.1028665.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.1028667.110   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    5    7                                                       
CONECT    4   10                                                            
CONECT    5    6   10    3                                                  
CONECT    6    5    7    1    2                                             
CONECT    7    6    8    3                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9    4                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for #<Metabolite:0x0000559d03024a40>

COMPND    HMDB0036559
HETATM    1  C1  UNL     1       1.696   2.086  -0.253  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.259   0.858  -0.014  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.897  -0.311  -0.714  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.791  -1.309  -0.964  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.256  -1.323   0.101  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.406  -0.886   1.414  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.158   0.547   0.918  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.038  -0.032   0.176  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.335   0.627  -1.139  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.262  -0.119   1.019  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.248   2.934   0.241  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.508   2.253  -0.948  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.718  -0.738  -0.101  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.347   0.019  -1.670  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.249  -2.315  -1.004  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.383  -1.095  -1.979  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.826  -2.243   0.191  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.142  -1.158   2.318  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.463  -1.154   1.491  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.063   1.265   1.700  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.458   0.767  -1.777  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.132   0.035  -1.632  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.773   1.622  -0.918  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.628   0.933   1.188  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.145  -0.665   1.962  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.067  -0.600   0.392  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    7
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    8   17
CONECT    6    7   18   19
CONECT    7    8   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for #<Metabolite:0x0000559d03024a40>

CC1(C)[C@@H]2C[C@H]1C(=C)CC2
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INCHI for #<Metabolite:0x0000559d03024a40>

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
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Synonyms
ValueSource
(-)-NopineneChEBI
(-)-Pin-2(10)-eneChEBI
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptaneChEBI
(1S,5S)-beta-PineneChEBI
(1S,5S)-b-PineneGenerator
(1S,5S)-Β-pineneGenerator
(-)-b-PineneGenerator
(-)-Β-pineneGenerator
beta-PineneMeSH
TerbentheneMeSH
TerebentheneMeSH
(-)-(1S,5S)-beta-PineneHMDB
(-)-2(10)-PineneHMDB
(1S)-(-)-beta-PineneHMDB
(1S,5S)-2(10)-PineneHMDB
(1S,5S)-6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptaneHMDB
(1S,5S)-Pin-2(10)-eneHMDB
1S,5S-(-)-beta-PineneHMDB
L-b-PineneHMDB
laevo-b-PineneHMDB
2(10)-PinenePhytoBank
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptanePhytoBank
(±)-2(10)-PinenePhytoBank
(±)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptanePhytoBank
(±)-beta-PinenePhytoBank
(±)-β-PinenePhytoBank
NopinenPhytoBank
NopinenePhytoBank
(1S,5S)-(-)-2(10)-PinenePhytoBank
(1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptanePhytoBank
(-)-(1S)-beta-PinenePhytoBank
(-)-(1S)-β-PinenePhytoBank
(-)-(1S,5S)-β-PinenePhytoBank
(-)-beta-PinenePhytoBank
(1S)-(-)-β-PinenePhytoBank
(1S)-beta-PinenePhytoBank
(1S)-β-PinenePhytoBank
(S)-(-)-beta-PinenePhytoBank
(S)-(-)-β-PinenePhytoBank
(S)-beta-PinenePhytoBank
(S)-β-PinenePhytoBank
l-beta-PinenePhytoBank
l-β-PinenePhytoBank
Molecular FormulaC10H16
Average Mass136.234
Monoisotopic Mass136.125200512
IUPAC Name(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
Traditional Name(-)-β-pinene
CAS Registry NumberNot Available
SMILES
CC1(C)[C@@H]2C[C@H]1C(=C)CC2
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
InChI KeyWTARULDDTDQWMU-IUCAKERBSA-N