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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:07:01 UTC

Update Date

2021-09-26 23:05:55 UTC

HMDB ID

HMDB0252963

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Guaiane

Description

Guaiane belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review a significant number of articles have been published on Guaiane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Guaiane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Guaiane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252963
     RDKit          3D
Guaiane
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.2954   -0.3191   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -0.5543    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.0117    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.0837    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.3953    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    2.0650    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    2.1212   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    2.9799    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.8035   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    0.6404   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -0.8408   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -1.4273    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -2.7409   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.3725    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.8723   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.0253   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.5451   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.6954   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.0332    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -2.6877   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -2.1593    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -2.2255    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.2256    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.5172   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    1.8604    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.6650    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    3.1372    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    2.7041   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    3.0588   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    2.5567    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    3.9823    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.6363   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.7633    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.2818   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.2150   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.9481   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.6412    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.6508   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.3863   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -3.2177    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.1312    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -1.9385   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.6769   -1.3197 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
M  END

  Mrv1652309112113072D          

 15 16  0  0  0  0            999 V2000
    3.1690    1.5257    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    0.5378    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
    4.1569   -0.9488    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
    2.7076   -0.6180    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
    1.9230    0.4619    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
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252963

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(C)C2CCC(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3

> <INCHI_KEY>
QAQCPAHQVOKALN-UHFFFAOYSA-N

> <FORMULA>
C15H28

> <MOLECULAR_WEIGHT>
208.389

> <EXACT_MASS>
208.219100902

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
27.70790234802593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl-7-(propan-2-yl)-decahydroazulene

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.259506660333333

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.8984

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1,4-dimethyl-decahydroazulene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252963
     RDKit          3D
Guaiane
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.2954   -0.3191   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -0.5543    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.0117    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.0837    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.3953    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    2.0650    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    2.1212   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    2.9799    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.8035   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    0.6404   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -0.8408   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -1.4273    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -2.7409   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.3725    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.8723   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.0253   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.5451   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.6954   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.0332    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -2.6877   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -2.1593    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -2.2255    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.2256    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.5172   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    1.8604    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.6650    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    3.1372    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    2.7041   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    3.0588   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    2.5567    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    3.9823    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.6363   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.7633    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.2818   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.2150   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.9481   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.6412    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.6508   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.3863   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -3.2177    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.1312    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -1.9385   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.6769   -1.3197 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.916   2.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   1.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.760   1.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.760  -1.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   0.862   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.684  -0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.114  -3.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.720  -2.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.243  -2.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.157  -4.409   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0252963
HETATM    1  C1  UNL     1       3.295  -0.319  -1.214  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.907  -0.554   0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.105  -2.012   0.558  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.506  -0.084   0.520  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.425   1.395   0.243  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.261   2.065   0.891  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.885   2.121  -0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.033   2.980   0.478  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.351   0.804  -0.567  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.874   0.640  -0.481  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.001  -0.841  -0.793  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.967  -1.427   0.121  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.420  -2.741  -0.377  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.892  -0.372   0.239  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.458  -0.872  -0.237  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.146  -1.025  -1.439  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.511  -0.545  -1.943  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.727   0.695  -1.355  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.590   0.033   0.861  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.724  -2.688  -0.229  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.221  -2.159   0.650  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.696  -2.226   1.549  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.295  -0.226   1.594  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.347   1.517  -0.867  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.363   1.860   0.575  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.011   1.665   1.881  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.566   3.137   1.080  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.515   2.704  -0.970  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.795   3.059  -0.307  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.367   2.557   1.423  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.563   3.982   0.689  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.107   0.636  -1.652  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.181   0.763   0.582  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.404   1.282  -1.178  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.015  -1.215  -0.610  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.698  -0.948  -1.871  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.461  -1.641   1.101  1.00  0.00           H  
HETATM   38  H23 UNL     1      -0.818  -2.651  -1.290  1.00  0.00           H  
HETATM   39  H24 UNL     1      -2.298  -3.386  -0.614  1.00  0.00           H  
HETATM   40  H25 UNL     1      -0.895  -3.218   0.471  1.00  0.00           H  
HETATM   41  H26 UNL     1      -0.791  -0.131   1.309  1.00  0.00           H  
HETATM   42  H27 UNL     1       0.626  -1.939  -0.005  1.00  0.00           H  
HETATM   43  H28 UNL     1       0.573  -0.677  -1.320  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   15   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   28
CONECT    8   29   30   31
CONECT    9   10   14   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   14   37
CONECT   13   38   39   40
CONECT   14   15   41
CONECT   15   42   43
END

HMDB0252963
     RDKit          3D
Guaiane
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.2954   -0.3191   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -0.5543    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.0117    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.0837    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.3953    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    2.0650    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    2.1212   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    2.9799    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.8035   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    0.6404   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -0.8408   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -1.4273    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -2.7409   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.3725    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.8723   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.0253   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.5451   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.6954   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.0332    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -2.6877   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -2.1593    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -2.2255    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.2256    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.5172   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    1.8604    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.6650    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    3.1372    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    2.7041   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    3.0588   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    2.5567    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    3.9823    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.6363   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.7633    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.2818   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.2150   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.9481   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.6412    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.6508   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.3863   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -3.2177    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.1312    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -1.9385   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.6769   -1.3197 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  4  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈

Average Molecular Weight

208.389

Monoisotopic Molecular Weight

208.219100902

IUPAC Name

1,4-dimethyl-7-(propan-2-yl)-decahydroazulene

Traditional Name

7-isopropyl-1,4-dimethyl-decahydroazulene

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC(C)C2CCC(C)C2C1

InChI Identifier

InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3

InChI Key

QAQCPAHQVOKALN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Polycyclic hydrocarbon
Saturated hydrocarbon
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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
logP	5.72	ALOGPS
logP	5.26	ChemAxon
logS	-6.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.9 m³·mol⁻¹	ChemAxon
Polarizability	27.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	153.786	30932474
DeepCCS	[M-H]-	151.075	30932474
DeepCCS	[M-2H]-	187.114	30932474
DeepCCS	[M+Na]+	162.712	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guaiane	CC(C)C1CCC(C)C2CCC(C)C2C1	1650.5	Standard polar	33892256
Guaiane	CC(C)C1CCC(C)C2CCC(C)C2C1	1461.2	Standard non polar	33892256
Guaiane	CC(C)C1CCC(C)C2CCC(C)C2C1	1441.1	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 - Guaiane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr6-2900000000-1f814029e13631a159c8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaiane 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 - Guaiane 10V, Negative-QTOF	splash10-0a4i-0090000000-637b60c1591aab769131	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaiane 20V, Negative-QTOF	splash10-0a4i-0090000000-637b60c1591aab769131	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaiane 40V, Negative-QTOF	splash10-0a4i-0290000000-d146e73c1c65f984a27a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaiane 10V, Positive-QTOF	splash10-0a4i-6290000000-5213a94c2a091ed8e834	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaiane 20V, Positive-QTOF	splash10-053b-9310000000-bd5f4291573bc8619f8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaiane 40V, Positive-QTOF	splash10-0532-9300000000-bcf9382705bbc4c64e6e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00027792

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559598

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Guaiane (HMDB0252963)

MOL for HMDB0252963 (Guaiane)

3D MOL for HMDB0252963 (Guaiane)

3D SDF for HMDB0252963 (Guaiane)

3D-SDF for HMDB0252963 (Guaiane)

PDB for HMDB0252963 (Guaiane)

3D PDB for HMDB0252963 (Guaiane)

SMILES for HMDB0252963 (Guaiane)

INCHI for HMDB0252963 (Guaiane)

Structure for HMDB0252963 (Guaiane)

3D Structure for HMDB0252963 (Guaiane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra