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Showing metabocard for (-)-Nopol (HMDB0030002)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:06 UTC
Update Date2023-02-21 17:19:23 UTC
HMDB IDHMDB0030002
Secondary Accession Numbers
  • HMDB30002
Metabolite Identification
Common Name(-)-Nopol
Description(-)-Nopol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on (-)-Nopol.
Structure
Data?1676999963
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030002 ((-)-Nopol)


  Mrv0541 02241219092D          

 12 13  0  0  0  0            999 V2000
   -0.7148   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030002 ((-)-Nopol)

HMDB0030002
     RDKit          3D
(-)-Nopol
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7106   -1.2388    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -0.2933    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.7940    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.1863   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    1.3771   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.0259   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -0.0909    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.4601    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.5301    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.7614   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.0275   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.1054   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -0.9418   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.2389    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -2.2774    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.3704    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.5382    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    1.2840    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.2585   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.7055   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    2.2256   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    1.7129   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.6338    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -1.4423    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    1.4595    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.1164    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    0.2784   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.9889    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.9679   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.9176   -2.1831 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  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11  2  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 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
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0030002 ((-)-Nopol)


  Mrv0541 02241219092D          

 12 13  0  0  0  0            999 V2000
   -0.7148   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030002

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CC1C(CCO)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3

> <INCHI_KEY>
ROKSAUSPJGWCSM-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.17461742428023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
1.8095514946666666

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.989000185661215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9288113187917846

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.252

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030002 ((-)-Nopol)

HMDB0030002
     RDKit          3D
(-)-Nopol
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.7106   -1.2388    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -0.2933    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.7940    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.1863   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    1.3771   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.0259   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -0.0909    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.4601    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.5301    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.7614   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.0275   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.1054   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -0.9418   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.2389    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -2.2774    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.3704    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.5382    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    1.2840    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.2585   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.7055   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    2.2256   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    1.7129   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.6338    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -1.4423    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    1.4595    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.1164    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    0.2784   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.9889    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.9679   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.9176   -2.1831 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  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11  2  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 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
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0030002 ((-)-Nopol)

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      -1.334  -0.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.021  -1.762   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.946  -2.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.215   1.891   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.215   3.293   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    1    3    9   10                                             
CONECT    8    6   11                                                       
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0030002 ((-)-Nopol)

COMPND    HMDB0030002
HETATM    1  C1  UNL     1      -2.711  -1.239   0.389  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.567  -0.293   0.232  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.534   0.794   1.249  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.461   0.186  -1.220  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.551   1.377  -1.267  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.768   1.026  -0.672  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.884  -0.091   0.040  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.043  -0.460   0.854  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.156   0.530   0.850  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.682   0.761  -0.417  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.271  -1.028  -0.009  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.677  -1.105  -1.488  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.508  -0.942  -0.318  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.061  -1.239   1.447  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.413  -2.277   0.131  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.865   0.370   2.217  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.330   1.538   0.969  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.571   1.284   1.383  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.402   0.258  -1.756  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.455   1.706  -2.318  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.956   2.226  -0.680  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.587   1.713  -0.852  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.735  -0.634   1.897  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.465  -1.442   0.495  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.831   1.460   1.355  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.984   0.116   1.464  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.517   0.278  -0.596  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.144  -1.989   0.475  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.317  -1.968  -1.671  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.140  -0.918  -2.183  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   11
CONECT    3   16   17   18
CONECT    4    5   12   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8   11
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   27
CONECT   11   12   28
CONECT   12   29   30
END
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SMILES for HMDB0030002 ((-)-Nopol)

CC1(C)C2CC1C(CCO)=CC2
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INCHI for HMDB0030002 ((-)-Nopol)

InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NopolMeSH
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol
Traditional Name2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethanol
CAS Registry Number35836-73-8
SMILES
CC1(C)C2CC1C(CCO)=CC2
InChI Identifier
InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3
InChI KeyROKSAUSPJGWCSM-UHFFFAOYSA-N
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
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point230.00 to 240.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility318.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.152 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP3.22ALOGPS
logP1.81ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.99ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.25 m³·mol⁻¹ChemAxon
Polarizability20.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.43531661259
DarkChem[M-H]-133.87531661259
DeepCCS[M+H]+140.77230932474
DeepCCS[M-H]-137.4830932474
DeepCCS[M-2H]-174.47930932474
DeepCCS[M+Na]+149.80530932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+142.132859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-144.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-NopolCC1(C)C2CC1C(CCO)=CC21883.7Standard polar33892256
(-)-NopolCC1(C)C2CC1C(CCO)=CC21284.7Standard non polar33892256
(-)-NopolCC1(C)C2CC1C(CCO)=CC21316.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(-)-Nopol,1TMS,isomer #1CC1(C)C2CC=C(CCO[Si](C)(C)C)C1C21404.4Semi standard non polar33892256
(-)-Nopol,1TBDMS,isomer #1CC1(C)C2CC=C(CCO[Si](C)(C)C(C)(C)C)C1C21665.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Nopol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00s6-5900000000-d23e455893d418d018582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Nopol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9620000000-565e4a58ee8c637a6e522017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Nopol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-054o-9600000000-36499504cc88c9623c932015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 10V, Positive-QTOFsplash10-00kb-0900000000-b52f1a4c416c90f7666e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 20V, Positive-QTOFsplash10-0002-0900000000-20ad2500efd50a13fe6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 40V, Positive-QTOFsplash10-007k-0900000000-8cedaa08b51367c120fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 10V, Negative-QTOFsplash10-014i-0900000000-669afeea70039d5626c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 20V, Negative-QTOFsplash10-00kr-0900000000-7411e6ee8307740164592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 40V, Negative-QTOFsplash10-00re-2900000000-9a3b8943337fd74831d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 10V, Positive-QTOFsplash10-014i-0900000000-31eb65f0b47955870b8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 20V, Positive-QTOFsplash10-0002-0900000000-b5bef5289d2fee1873b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 40V, Positive-QTOFsplash10-0a4i-0900000000-dbcc9ddd2c62448833212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 10V, Negative-QTOFsplash10-014i-0900000000-05af9fd30de6fd63473b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 20V, Negative-QTOFsplash10-014i-0900000000-a2f17ad3d8e232de73ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Nopol 40V, Negative-QTOFsplash10-014i-1900000000-8497c6b5069c961203152021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001291
KNApSAcK IDNot Available
Chemspider ID29138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31408
PDB IDNot Available
ChEBI ID525644
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1108531
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.