Hmdb loader

Showing metabocard for (S)-(+)-Curcumene (HMDB0301854)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:04:31 UTC
Update Date2021-09-23 03:04:31 UTC
HMDB IDHMDB0301854
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-(+)-Curcumene
Description(s)-(+)-curcumene is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring (s)-(+)-curcumene can be found in ginger, which makes (s)-(+)-curcumene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301854 ((S)-(+)-Curcumene)


  Mrv0541 02241220562D          

 13 13  0  0  0  0            999 V2000
    2.1655    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    3.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5945    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  1  0  0  0
M  END
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3D MOL for HMDB0301854 ((S)-(+)-Curcumene)

HMDB0301854
     RDKit          3D
(S)-(+)-Curcumene
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.1555   -0.2664   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.0658    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    0.3360    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    0.1868    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    0.4859    1.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4676   -0.4882    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.3265    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    1.3802    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.2620   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    0.0609   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.0945   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.9969   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.8818   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -0.3379   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.4642   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.1397    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    1.3719    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.3157    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.8777   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.8485   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    1.5186    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -0.4991    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.2043    3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.4988    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    2.3320    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    2.1015   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.8886   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -0.5999   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.7231   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.9553   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -1.7338   -0.1780 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  1
  6 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  END
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3D SDF for HMDB0301854 ((S)-(+)-Curcumene)


  Mrv0541 02241220562D          

 13 13  0  0  0  0            999 V2000
    2.1655    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    3.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5945    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301854

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3/t12-/m0/s1

> <INCHI_KEY>
HAJCPKILGSUXNO-LBPRGKRZSA-N

> <FORMULA>
C13H18

> <MOLECULAR_WEIGHT>
174.282

> <EXACT_MASS>
174.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.91718499686775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-hex-5-en-2-yl]-4-methylbenzene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.761394364666666

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
59.137100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S)-hex-5-en-2-yl]-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0301854 ((S)-(+)-Curcumene)

HMDB0301854
     RDKit          3D
(S)-(+)-Curcumene
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.1555   -0.2664   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.0658    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    0.3360    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    0.1868    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    0.4859    1.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4676   -0.4882    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.3265    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    1.3802    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.2620   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    0.0609   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.0945   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.9969   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.8818   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -0.3379   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.4642   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.1397    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    1.3719    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.3157    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.8777   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.8485   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    1.5186    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -0.4991    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.2043    3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.4988    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    2.3320    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    2.1015   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.8886   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -0.5999   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.7231   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.9553   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -1.7338   -0.1780 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  1
  6 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  END
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PDB for HMDB0301854 ((S)-(+)-Curcumene)

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       4.042   6.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.709   7.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.375   6.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.375   4.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.709   4.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.042   4.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.041   4.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.376   7.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.710   6.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.043   7.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.377   6.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.711   7.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.376   8.635   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8    1    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0301854 ((S)-(+)-Curcumene)

COMPND    HMDB0301854
HETATM    1  C1  UNL     1       4.155  -0.266  -1.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.184   0.066   0.272  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.951   0.336   1.021  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.717   0.187   0.154  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.518   0.486   1.023  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.468  -0.488   2.184  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.756   0.326   0.276  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.623   1.380   0.116  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.818   1.262  -0.575  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.192   0.061  -1.140  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.475  -0.095  -1.891  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.322  -0.997  -0.980  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.128  -0.882  -0.291  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.211  -0.338  -1.513  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.093  -0.464  -1.554  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.133   0.140   0.781  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.993   1.372   1.396  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.888  -0.316   1.925  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.792   0.878  -0.684  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.621  -0.849  -0.230  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.589   1.519   1.371  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.600  -0.499   2.538  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.149  -0.204   3.002  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.661  -1.499   1.783  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.321   2.332   0.568  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.491   2.101  -0.692  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.811   0.889  -2.235  1.00  0.00           H  
HETATM   28  H15 UNL     1      -5.244  -0.600  -1.239  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.280  -0.723  -2.770  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.606  -1.955  -1.424  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.457  -1.734  -0.178  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    7   21
CONECT    6   22   23   24
CONECT    7    8    8   13
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   12
CONECT   11   27   28   29
CONECT   12   13   13   30
CONECT   13   31
END
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SMILES for HMDB0301854 ((S)-(+)-Curcumene)

C[C@@H](CCC=C)C1=CC=C(C)C=C1
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INCHI for HMDB0301854 ((S)-(+)-Curcumene)

InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3/t12-/m0/s1
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SynonymsNot Available
Chemical FormulaC13H18
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
IUPAC Name1-[(2S)-hex-5-en-2-yl]-4-methylbenzene
Traditional Name1-[(2S)-hex-5-en-2-yl]-4-methylbenzene
CAS Registry NumberNot Available
SMILES
C[C@@H](CCC=C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3/t12-/m0/s1
InChI KeyHAJCPKILGSUXNO-LBPRGKRZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.33ALOGPS
logP4.76ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.14 m³·mol⁻¹ChemAxon
Polarizability21.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.92732859911
AllCCS[M+H-H2O]+133.53232859911
AllCCS[M+Na]+143.20732859911
AllCCS[M+NH4]+142.02532859911
AllCCS[M-H]-142.52432859911
AllCCS[M+Na-2H]-143.32632859911
AllCCS[M+HCOO]-144.30232859911
DeepCCS[M+H]+147.21530932474
DeepCCS[M-H]-144.81930932474
DeepCCS[M-2H]-178.65730932474
DeepCCS[M+Na]+153.20730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 10V, Positive-QTOFsplash10-004i-1900000000-7b77decc25fba7e466f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 20V, Positive-QTOFsplash10-057i-5900000000-e94d4ba6885bf71583b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 40V, Positive-QTOFsplash10-0fr6-9500000000-7da5a2a3372666b240412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 10V, Negative-QTOFsplash10-00di-0900000000-3cecac5d1bb95a4c789a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 20V, Negative-QTOFsplash10-00di-0900000000-8ed2dbebceee85a4c6702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 40V, Negative-QTOFsplash10-0awc-4900000000-e1503e67d3cca9a8507a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 10V, Positive-QTOFsplash10-00mo-9600000000-bae80c7b0e503906a72c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 20V, Positive-QTOFsplash10-0006-9200000000-72901d220467fb5125b62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 40V, Positive-QTOFsplash10-00mo-9500000000-1f1be019e1d91ee955e32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 10V, Negative-QTOFsplash10-00di-0900000000-ac8c09535ca4621762772021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 20V, Negative-QTOFsplash10-00di-0900000000-9a20f19d35e96052d4822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-(+)-Curcumene 40V, Negative-QTOFsplash10-00kf-9700000000-b569d9b1d0c7a7b5ba6b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID59696192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available