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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:05:25 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037832

Secondary Accession Numbers

HMDB37832

Metabolite Identification

Common Name

Vetiveryl acetate

Description

Vetiveryl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Vetiveryl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037832
     RDKit          3D
Vetiveryl acetate
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.0207    1.1711   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.0014   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    1.4688   -2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    0.3740   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.1915   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.8860    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.8773    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    1.7334    2.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.1213    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.9974    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.0342   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    0.1569   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.3111   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.8530   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -1.0708   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.5885   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.6450   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -2.8673   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.2631   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    2.1918   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.1358   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    0.4660   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.6626   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.5369    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    1.2154    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    1.9991    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    2.6866    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.6261    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.4277    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.7726   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7274    1.1238   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.4521    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    2.2329   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432   -1.6579   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.2621   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.3982   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -1.2045   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.0124   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.1957   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -2.0155    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -3.3787   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.5974   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.5654   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -1.8044    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.6129   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19  5  1  0
 16  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
M  END

  Mrv0541 05061310022D          

 19 20  0  0  0  0            999 V2000
    0.2005   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(OC(C)=O)C=C(C)C2CC(CC12)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3

> <INCHI_KEY>
UAVFEMBKDRODDE-UHFFFAOYSA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.3871

> <EXACT_MASS>
262.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.443334440253125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.6150042163333325

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013291014425019

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.9988

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethyl-2-(propan-2-ylidene)-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037832
     RDKit          3D
Vetiveryl acetate
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.0207    1.1711   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.0014   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    1.4688   -2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    0.3740   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.1915   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.8860    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.8773    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    1.7334    2.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.1213    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.9974    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.0342   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    0.1569   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.3111   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.8530   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -1.0708   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.5885   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.6450   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -2.8673   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.2631   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    2.1918   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.1358   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    0.4660   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.6626   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.5369    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    1.2154    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    1.9991    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    2.6866    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.6261    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.4277    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.7726   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7274    1.1238   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.4521    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    2.2329   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432   -1.6579   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.2621   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.3982   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -1.2045   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.0124   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.1957   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -2.0155    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -3.3787   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.5974   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.5654   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -1.8044    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.6129   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19  5  1  0
 16  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
M  END

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       0.374  -1.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.374   0.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.915   2.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.915  -3.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.278  -1.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.760   1.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.760  -1.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   0.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.144  -0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   1.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.738  -1.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.684  -0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.968  -3.051   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.968  -0.384   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   11   15                                                       
CONECT    7   12   15                                                       
CONECT    8   14   16                                                       
CONECT    9   14   17                                                       
CONECT   10    1    2   14                                                  
CONECT   11    3    6   16                                                  
CONECT   12    4    7   17                                                  
CONECT   13    5   18   19                                                  
CONECT   14    8    9   10                                                  
CONECT   15    6    7   19                                                  
CONECT   16    8   11   17                                                  
CONECT   17    9   12   16                                                  
CONECT   18   13                                                            
CONECT   19   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0037832
HETATM    1  C1  UNL     1       6.021   1.171  -0.959  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.543   1.001  -1.036  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.949   1.469  -2.049  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.786   0.374  -0.083  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.404   0.192  -0.111  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.739   0.886   1.019  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.515   0.877   1.487  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.232   1.733   2.671  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.643   0.121   0.992  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.786   0.997   0.525  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.566   0.034  -0.301  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.855   0.157  -0.590  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.650   1.311  -0.092  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.562  -0.853  -1.424  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.669  -1.071  -0.739  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.318  -0.589  -0.332  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.675  -1.645  -0.031  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.382  -2.867  -0.910  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.102  -1.263  -0.195  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.193   2.192  -0.521  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.502   1.136  -1.947  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.480   0.466  -0.237  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.038   0.663  -1.071  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.406   1.537   1.574  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.469   1.215   3.343  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.186   1.999   3.153  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.204   2.687   2.257  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.022  -0.626   1.739  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.356   1.428   1.353  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.327   1.773  -0.138  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.727   1.124  -0.170  1.00  0.00           H  
HETATM   32  H13 UNL     1      -4.363   1.452   0.989  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.321   2.233  -0.605  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.943  -1.658  -0.746  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.915  -1.262  -2.223  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.444  -0.398  -1.905  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.774  -1.204  -1.844  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.945  -2.012  -0.223  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.034   0.196  -1.022  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.545  -2.016   1.023  1.00  0.00           H  
HETATM   41  H22 UNL     1       1.342  -3.379  -1.131  1.00  0.00           H  
HETATM   42  H23 UNL     1      -0.264  -3.597  -0.384  1.00  0.00           H  
HETATM   43  H24 UNL     1      -0.145  -2.565  -1.834  1.00  0.00           H  
HETATM   44  H25 UNL     1       2.765  -1.804   0.521  1.00  0.00           H  
HETATM   45  H26 UNL     1       2.430  -1.613  -1.209  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   19   23
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   25   26   27
CONECT    9   10   16   28
CONECT   10   11   29   30
CONECT   11   12   12   15
CONECT   12   13   14
CONECT   13   31   32   33
CONECT   14   34   35   36
CONECT   15   16   37   38
CONECT   16   17   39
CONECT   17   18   19   40
CONECT   18   41   42   43
CONECT   19   44   45
END

HMDB0037832
     RDKit          3D
Vetiveryl acetate
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.0207    1.1711   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.0014   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    1.4688   -2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    0.3740   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.1915   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.8860    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.8773    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    1.7334    2.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.1213    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.9974    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.0342   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    0.1569   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.3111   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.8530   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -1.0708   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.5885   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.6450   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -2.8673   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.2631   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    2.1918   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.1358   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    0.4660   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.6626   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.5369    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    1.2154    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    1.9991    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    2.6866    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.6261    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    1.4277    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.7726   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7274    1.1238   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.4521    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    2.2329   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432   -1.6579   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.2621   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.3982   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -1.2045   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.0124   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.1957   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -2.0155    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -3.3787   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.5974   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.5654   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -1.8044    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.6129   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19  5  1  0
 16  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vetiveryl acetic acid	Generator
Vetiver acetate	HMDB
Vetiver acetate, java	HMDB
Vetiverol, acetate	HMDB
Vetivert acetate	HMDB
Vetiveryl acetate (vetiveria zizanioides (l.) nash)	HMDB
4,8-Dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₆O₂

Average Molecular Weight

262.3871

Monoisotopic Molecular Weight

262.193280076

IUPAC Name

4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

Traditional Name

4,8-dimethyl-2-(propan-2-ylidene)-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl acetate

CAS Registry Number

62563-80-8

SMILES

CC1CC(OC(C)=O)C=C(C)C2CC(CC12)=C(C)C

InChI Identifier

InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3

InChI Key

UAVFEMBKDRODDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037832)

Source

Endogenous

Endogenous (HMDB: HMDB0037832)

Animal

Animal (HMDB: HMDB0037832)

Exogenous

Food

Food (HMDB: HMDB0037832)

Exogenous (HMDB: HMDB0037832)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037832)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037832)

Lipid metabolism pathway (HMDB: HMDB0037832)

Cellular process

Cell signaling (HMDB: HMDB0037832)

Biochemical process

Lipid transport (HMDB: HMDB0037832)

Role

Biological role

Energy source (HMDB: HMDB0037832)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037832)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.62	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79 m³·mol⁻¹	ChemAxon
Polarizability	31.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.363	31661259
DarkChem	[M-H]-	160.283	31661259
DeepCCS	[M-2H]-	198.339	30932474
DeepCCS	[M+Na]+	173.843	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	161.1	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	172.7	32859911
AllCCS	[M+HCOO]-	173.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vetiveryl acetate	CC1CC(OC(C)=O)C=C(C)C2CC(CC12)=C(C)C	2265.7	Standard polar	33892256
Vetiveryl acetate	CC1CC(OC(C)=O)C=C(C)C2CC(CC12)=C(C)C	1829.6	Standard non polar	33892256
Vetiveryl acetate	CC1CC(OC(C)=O)C=C(C)C2CC(CC12)=C(C)C	1896.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vetiveryl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-6970000000-2c0563c2a7156a6f1f36	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vetiveryl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 10V, Positive-QTOF	splash10-03di-0090000000-d5a97e55d84d9a163fd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 20V, Positive-QTOF	splash10-0w90-1290000000-797a6f228c7f0d85806c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 40V, Positive-QTOF	splash10-067r-5920000000-8f9a29c497aac41eef70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 10V, Negative-QTOF	splash10-03xr-0090000000-2cedcbe9cf38dd7bf187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 20V, Negative-QTOF	splash10-02t9-2090000000-0f2ba5e612714fbd2d50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 40V, Negative-QTOF	splash10-05n3-9860000000-3332d6d79c8d794a6b6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 10V, Negative-QTOF	splash10-014i-2090000000-63756994a0efe8740eaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 20V, Negative-QTOF	splash10-0a4i-9030000000-a2727c2b3a055d646123	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 40V, Negative-QTOF	splash10-0a4i-5390000000-68374b5557e182bc2833	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 10V, Positive-QTOF	splash10-00di-0390000000-620bb9e0167d46813a2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 20V, Positive-QTOF	splash10-0f79-0950000000-d9497c1b46c12ebc0edf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vetiveryl acetate 40V, Positive-QTOF	splash10-0543-5900000000-da8c9ed22c1fc869192b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016981

KNApSAcK ID

Not Available

Chemspider ID

8044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8347

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Vetiveryl acetate (HMDB0037832)

MOL for HMDB0037832 (Vetiveryl acetate)

3D MOL for HMDB0037832 (Vetiveryl acetate)

3D SDF for HMDB0037832 (Vetiveryl acetate)

3D-SDF for HMDB0037832 (Vetiveryl acetate)

PDB for HMDB0037832 (Vetiveryl acetate)

3D PDB for HMDB0037832 (Vetiveryl acetate)

SMILES for HMDB0037832 (Vetiveryl acetate)

INCHI for HMDB0037832 (Vetiveryl acetate)

Structure for HMDB0037832 (Vetiveryl acetate)

3D Structure for HMDB0037832 (Vetiveryl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra