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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:48:09 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035780

Secondary Accession Numbers

HMDB35780

Metabolite Identification

Common Name

8-Hydroxy-4(6)-lactarene-5,14-diol

Description

8-Hydroxy-4(6)-lactarene-5,14-diol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on 8-Hydroxy-4(6)-lactarene-5,14-diol.

Structure

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

HMDB0035780
     RDKit          3D
8-Hydroxy-4(6)-lactarene-5,14-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
    0.2443    2.9101    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.5588    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.0994   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -0.1222   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.1885   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.7592   -0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -1.4344    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.4738    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -2.6684    2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.6268   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.5306   -1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.3367   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.5402   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.1443   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.8058   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8546    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    1.2133    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.5705    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    3.4167    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    2.8055   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    3.5325    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.7228    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.8859   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.8357   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.7777   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -0.1073   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.2481   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.6154    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.3968    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -2.4975    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -2.0795    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -2.0261   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.1262   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.6061   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0373   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.6231   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4606   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    1.9251   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -0.3554    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -1.5284    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -1.4491    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    2.0924   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.5245    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.0068    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18  2  1  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
M  END


  Mrv0541 05061308422D          

 18 19  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
    0.8250    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7575    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
    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
    5.3399   -0.2055    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
    3.3526    0.7214    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
    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
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -2.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035780

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C=C(CO)C(CO)C(O)C2CC(C)(C)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3

> <INCHI_KEY>
UMXJEXAFNWMBJX-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.3651

> <EXACT_MASS>
254.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.681176852502652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-bis(hydroxymethyl)-2,2,8-trimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-4-ol

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.8027015206666666

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.074335115927177

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.39258504066952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6507154177431618

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
72.7426

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035780
     RDKit          3D
8-Hydroxy-4(6)-lactarene-5,14-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
    0.2443    2.9101    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.5588    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.0994   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -0.1222   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.1885   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.7592   -0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -1.4344    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.4738    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -2.6684    2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.6268   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.5306   -1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.3367   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.5402   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.1443   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.8058   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8546    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    1.2133    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.5705    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    3.4167    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    2.8055   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    3.5325    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.7228    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.8859   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.8357   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.7777   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -0.1073   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.2481   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.6154    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.3968    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -2.4975    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -2.0795    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -2.0261   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.1262   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.6061   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0373   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.6231   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4606   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    1.9251   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -0.3554    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -1.5284    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -1.4491    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    2.0924   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.5245    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.0068    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18  2  1  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  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       5.915   2.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -1.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.760   1.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   0.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.968  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.720  -2.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   1.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.760  -1.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.684  -0.384   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.738   0.950   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.157  -4.409   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.915  -3.615   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    9   10                                                       
CONECT    5   11   15                                                       
CONECT    6   12   15                                                       
CONECT    7   10   16                                                       
CONECT    8   13   17                                                       
CONECT    9    1    4   11                                                  
CONECT   10    4    7   13                                                  
CONECT   11    5    9   12                                                  
CONECT   12    6   11   14                                                  
CONECT   13    8   10   14                                                  
CONECT   14   12   13   18                                                  
CONECT   15    2    3    5    6                                             
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0035780
HETATM    1  C1  UNL     1       0.244   2.910   0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.661   1.559   0.582  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.814   1.099  -0.274  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.282  -0.122  -0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.444  -0.188  -1.403  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.500  -0.759  -0.671  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.832  -1.434   0.038  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.203  -1.474   1.504  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.826  -2.668   2.108  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.355  -1.627  -0.177  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.186  -2.531  -1.225  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.307  -0.337  -0.595  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.671  -0.540  -1.167  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.644   0.144  -0.228  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.782   0.806  -0.967  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.193  -0.855   0.749  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.814   1.213   0.420  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.460   0.570   0.606  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.503   3.417   0.674  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.060   2.805  -1.015  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.186   3.533   0.031  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.030   1.723   1.631  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.349   1.886  -0.799  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.751   0.836  -1.672  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.231  -0.778  -2.320  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.822  -0.107  -0.013  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.401  -2.248  -0.449  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.772  -0.615   2.059  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.303  -1.397   1.619  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.168  -2.497   2.831  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.130  -2.080   0.713  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.401  -2.026  -2.061  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.337   0.126  -1.379  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.926  -1.606  -1.331  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.795  -0.037  -2.158  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.765   0.623  -0.471  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.754   0.461  -2.005  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.665   1.925  -0.997  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.803  -0.355   1.516  1.00  0.00           H  
HETATM   40  H22 UNL     1      -3.872  -1.528   0.183  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.401  -1.449   1.220  1.00  0.00           H  
HETATM   42  H24 UNL     1      -1.803   2.092  -0.230  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.265   1.524   1.394  1.00  0.00           H  
HETATM   44  H26 UNL     1      -0.486   0.007   1.538  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   18   22
CONECT    3    4    4   23
CONECT    4    5    7
CONECT    5    6   24   25
CONECT    6   26
CONECT    7    8   10   27
CONECT    8    9   28   29
CONECT    9   30
CONECT   10   11   12   31
CONECT   11   32
CONECT   12   13   18   33
CONECT   13   14   34   35
CONECT   14   15   16   17
CONECT   15   36   37   38
CONECT   16   39   40   41
CONECT   17   18   42   43
CONECT   18   44
END

HMDB0035780
     RDKit          3D
8-Hydroxy-4(6)-lactarene-5,14-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
    0.2443    2.9101    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.5588    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.0994   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -0.1222   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.1885   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.7592   -0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -1.4344    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.4738    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -2.6684    2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.6268   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.5306   -1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.3367   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.5402   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.1443   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.8058   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8546    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    1.2133    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.5705    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    3.4167    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    2.8055   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    3.5325    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.7228    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.8859   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.8357   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.7777   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -0.1073   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.2481   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.6154    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.3968    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -2.4975    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -2.0795    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -2.0261   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.1262   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.6061   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0373   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    0.6231   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4606   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    1.9251   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -0.3554    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -1.5284    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -1.4491    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    2.0924   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.5245    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.0068    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18  2  1  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₃

Average Molecular Weight

254.3651

Monoisotopic Molecular Weight

254.188194698

IUPAC Name

5,6-bis(hydroxymethyl)-2,2,8-trimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-4-ol

Traditional Name

5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol

CAS Registry Number

Not Available

SMILES

CC1C=C(CO)C(CO)C(O)C2CC(C)(C)CC12

InChI Identifier

InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3

InChI Key

UMXJEXAFNWMBJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035780)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0035780)

Exogenous

Food

Food (HMDB: HMDB0035780)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035780)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035780)

Nutrient

Nutrient (HMDB: HMDB0035780)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035780)

Emulsifier (HMDB: HMDB0035780)

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	0.83 g/L	ALOGPS
logP	0.8	ALOGPS
logP	0.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.74 m³·mol⁻¹	ChemAxon
Polarizability	29.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.025	31661259
DarkChem	[M-H]-	157.102	31661259
DeepCCS	[M-2H]-	197.227	30932474
DeepCCS	[M+Na]+	172.713	30932474
AllCCS	[M+H]+	160.1	32859911
AllCCS	[M+H-H2O]+	156.5	32859911
AllCCS	[M+NH4]+	163.4	32859911
AllCCS	[M+Na]+	164.3	32859911
AllCCS	[M-H]-	166.2	32859911
AllCCS	[M+Na-2H]-	166.7	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxy-4(6)-lactarene-5,14-diol	CC1C=C(CO)C(CO)C(O)C2CC(C)(C)CC12	3062.7	Standard polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol	CC1C=C(CO)C(CO)C(O)C2CC(C)(C)CC12	1976.3	Standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol	CC1C=C(CO)C(CO)C(O)C2CC(C)(C)CC12	2092.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxy-4(6)-lactarene-5,14-diol,1TMS,isomer #1	CC1C=C(CO[Si](C)(C)C)C(CO)C(O)C2CC(C)(C)CC12	2131.8	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,1TMS,isomer #2	CC1C=C(CO)C(CO[Si](C)(C)C)C(O)C2CC(C)(C)CC12	2109.5	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,1TMS,isomer #3	CC1C=C(CO)C(CO)C(O[Si](C)(C)C)C2CC(C)(C)CC12	2112.5	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,2TMS,isomer #1	CC1C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)C(O)C2CC(C)(C)CC12	2124.8	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,2TMS,isomer #2	CC1C=C(CO[Si](C)(C)C)C(CO)C(O[Si](C)(C)C)C2CC(C)(C)CC12	2127.4	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,2TMS,isomer #3	CC1C=C(CO)C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2CC(C)(C)CC12	2125.5	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,3TMS,isomer #1	CC1C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2CC(C)(C)CC12	2127.2	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,1TBDMS,isomer #1	CC1C=C(CO[Si](C)(C)C(C)(C)C)C(CO)C(O)C2CC(C)(C)CC12	2366.6	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,1TBDMS,isomer #2	CC1C=C(CO)C(CO[Si](C)(C)C(C)(C)C)C(O)C2CC(C)(C)CC12	2335.7	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,1TBDMS,isomer #3	CC1C=C(CO)C(CO)C(O[Si](C)(C)C(C)(C)C)C2CC(C)(C)CC12	2325.3	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,2TBDMS,isomer #1	CC1C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C(O)C2CC(C)(C)CC12	2582.7	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,2TBDMS,isomer #2	CC1C=C(CO[Si](C)(C)C(C)(C)C)C(CO)C(O[Si](C)(C)C(C)(C)C)C2CC(C)(C)CC12	2540.5	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,2TBDMS,isomer #3	CC1C=C(CO)C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2CC(C)(C)CC12	2549.9	Semi standard non polar	33892256
8-Hydroxy-4(6)-lactarene-5,14-diol,3TBDMS,isomer #1	CC1C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2CC(C)(C)CC12	2789.0	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 - 8-Hydroxy-4(6)-lactarene-5,14-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00g0-2980000000-fa7c5742f7542ae50581	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-4306900000-7cb38ee5b799a29c419b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 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 - 8-Hydroxy-4(6)-lactarene-5,14-diol 10V, Positive-QTOF	splash10-00kr-0090000000-434ab1eec28fd487b4a3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 20V, Positive-QTOF	splash10-014r-0190000000-4237297fe4989c450011	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 40V, Positive-QTOF	splash10-066r-5960000000-1c1cd178b602e48da9f3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 10V, Negative-QTOF	splash10-0udi-0090000000-408f4c5819917a99155c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 20V, Negative-QTOF	splash10-0pi9-0090000000-0fb890511254689ac954	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 40V, Negative-QTOF	splash10-0006-4960000000-2450d6eeee9101c0891c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 10V, Positive-QTOF	splash10-0a4i-0090000000-6e2bc7c7c63691b32aaa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 20V, Positive-QTOF	splash10-0ab9-5690000000-7fb0d762a31133602a98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 40V, Positive-QTOF	splash10-05mo-9410000000-db519b3b831f84317e05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 10V, Negative-QTOF	splash10-0udi-0090000000-22f12b4d6ba0f5e92f3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 20V, Negative-QTOF	splash10-0udi-0090000000-7c4ea60d45e7a82b361f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-4(6)-lactarene-5,14-diol 40V, Negative-QTOF	splash10-052f-0690000000-8711a7fa6bafccd0c030	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB014527

KNApSAcK ID

Not Available

Chemspider ID

35014019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14109856

PDB ID

Not Available

ChEBI ID

168302

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 8-Hydroxy-4(6)-lactarene-5,14-diol (HMDB0035780)

MOL for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

3D MOL for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

3D SDF for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

3D-SDF for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

PDB for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

3D PDB for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

SMILES for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

INCHI for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

Structure for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

3D Structure for HMDB0035780 (8-Hydroxy-4(6)-lactarene-5,14-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra