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Showing metabocard for Daucene (HMDB0035361)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:20:13 UTC
Update Date2022-03-07 02:54:28 UTC
HMDB IDHMDB0035361
Secondary Accession Numbers
  • HMDB35361
Metabolite Identification
Common NameDaucene
DescriptionDaucene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Daucene.
Structure
Data?1563862707
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035361 (Daucene)


  Mrv0541 05061308242D          

 15 16  0  0  0  0            999 V2000
    0.8611    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.4297    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
    3.3526    0.7214    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
    1.4380   -0.2055    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
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.2466    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
    1.9230    0.4619    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
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035361 (Daucene)

HMDB0035361
     RDKit          3D
Daucene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.6796    1.8503   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.9532   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.3593   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.3576    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -1.3246   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -1.8642   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -2.3319    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.8982    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.3764    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.4750    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.7824   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.4148    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.1085   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.3220   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.5947    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    1.9638   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.8675   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    1.4778   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -0.6933   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.2551    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -2.3806    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -1.5346   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -1.4401   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -2.9699   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -3.3631    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.1046    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -2.3092   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -2.1564    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.1486   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    1.8365   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.9536   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    2.6847    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    0.3568    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.4801    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.3598    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.9577    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    1.6724   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    2.6981    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    1.2353    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

3D SDF for HMDB0035361 (Daucene)


  Mrv0541 05061308242D          

 15 16  0  0  0  0            999 V2000
    0.8611    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.4297    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
    3.3526    0.7214    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
    1.4380   -0.2055    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
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.2466    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
    1.9230    0.4619    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
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035361

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C2CCC(C)=CCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3

> <INCHI_KEY>
MGMBZNCFUFRSSP-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.18312245642688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
4.417717896666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.25829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-3a,6-dimethyl-3,4,7,8-tetrahydro-2H-azulene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035361 (Daucene)

HMDB0035361
     RDKit          3D
Daucene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.6796    1.8503   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.9532   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.3593   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.3576    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -1.3246   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -1.8642   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -2.3319    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.8982    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.3764    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.4750    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.7824   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.4148    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.1085   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.3220   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.5947    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    1.9638   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.8675   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    1.4778   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -0.6933   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.2551    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -2.3806    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -1.5346   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -1.4401   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -2.9699   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -3.3631    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.1046    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -2.3092   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -2.1564    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.1486   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    1.8365   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.9536   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    2.6847    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    0.3568    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.4801    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.3598    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.9577    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    1.6724   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    2.6981    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    1.2353    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

PDB for HMDB0035361 (Daucene)

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       1.607   2.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.144   3.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.968  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.779  -2.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.760   1.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   1.347   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       2.684  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.114   2.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   0.862   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7    9   12                                                       
CONECT    8   10   13                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11    1    2   13                                                  
CONECT   12    3    5    7                                                  
CONECT   13    8   11   14                                                  
CONECT   14    6   13   15                                                  
CONECT   15    4    9   10   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0035361 (Daucene)

COMPND    HMDB0035361
HETATM    1  C1  UNL     1       3.680   1.850  -0.733  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.712   0.953  -0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.881  -0.359  -0.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.986  -1.358   0.424  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.610  -1.325  -0.114  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.542  -1.864  -1.547  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.237  -2.332   0.687  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.593  -1.898   0.185  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.457  -0.376   0.118  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.685   0.475   0.172  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.671   1.782  -0.490  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.377   0.415   1.519  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.172  -0.109  -0.047  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.300   1.322  -0.119  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.583   1.595   0.626  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.520   1.964  -1.830  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.614   2.867  -0.295  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.704   1.478  -0.504  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.731  -0.693  -0.703  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.938  -1.255   1.546  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.386  -2.381   0.256  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.401  -1.535  -2.148  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.377  -1.440  -1.993  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.417  -2.970  -1.554  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.028  -3.363   0.403  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.087  -2.105   1.740  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.777  -2.309  -0.808  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.417  -2.156   0.849  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.433  -0.149  -0.487  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.940   1.836  -1.293  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.683   1.954  -0.980  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.570   2.685   0.149  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.482   0.357   1.439  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.049  -0.480   2.083  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.183   1.360   2.107  1.00  0.00           H  
HETATM   36  H21 UNL     1      -0.446   1.958   0.458  1.00  0.00           H  
HETATM   37  H22 UNL     1       0.433   1.672  -1.158  1.00  0.00           H  
HETATM   38  H23 UNL     1       1.697   2.698   0.628  1.00  0.00           H  
HETATM   39  H24 UNL     1       1.528   1.235   1.681  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    7   13
CONECT    6   22   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   13   13
CONECT   10   11   12   29
CONECT   11   30   31   32
CONECT   12   33   34   35
CONECT   13   14
CONECT   14   15   36   37
CONECT   15   38   39
END
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SMILES for HMDB0035361 (Daucene)

CC(C)C1=C2CCC(C)=CCC2(C)CC1
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INCHI for HMDB0035361 (Daucene)

InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dauca-4,8-diene (daucene)HMDB
DauceneMeSH
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene
Traditional Name1-isopropyl-3a,6-dimethyl-3,4,7,8-tetrahydro-2H-azulene
CAS Registry Number16661-00-0
SMILES
CC(C)C1=C2CCC(C)=CCC2(C)CC1
InChI Identifier
InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3
InChI KeyMGMBZNCFUFRSSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Daucane sesquiterpenoid
  • Sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point275.00 to 276.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.045 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.996 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP6.09ALOGPS
logP4.42ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.26 m³·mol⁻¹ChemAxon
Polarizability26.18 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]+149.91331661259
DarkChem[M-H]-146.8631661259
DeepCCS[M+H]+151.98730932474
DeepCCS[M-H]-149.62930932474
DeepCCS[M-2H]-184.33830932474
DeepCCS[M+Na]+158.98330932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.332859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.132859911
AllCCS[M-H]-158.032859911
AllCCS[M+Na-2H]-158.632859911
AllCCS[M+HCOO]-159.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.84 minutes32390414
Predicted by Siyang on May 30, 202221.7666 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.57 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2544.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid788.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid289.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid467.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid847.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid928.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)121.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1767.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid574.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1617.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid690.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid488.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate518.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA802.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DauceneCC(C)C1=C2CCC(C)=CCC2(C)CC11571.5Standard polar33892256
DauceneCC(C)C1=C2CCC(C)=CCC2(C)CC11406.2Standard non polar33892256
DauceneCC(C)C1=C2CCC(C)=CCC2(C)CC11364.1Semi standard non polar33892256
Spectra
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 IDFDB014033
KNApSAcK IDC00021380
Chemspider ID154759
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound177773
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1562041
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.