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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:31:10 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039151

Secondary Accession Numbers

HMDB39151

Metabolite Identification

Common Name

Flavidulol B

Description

Flavidulol B belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Flavidulol B has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make flavidulol b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Flavidulol B.

Structure

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

HMDB0039151
     RDKit          3D
Flavidulol B
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.2913   -1.4885   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -0.6612    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.5258    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -1.1365    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.3993   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.2623   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -2.3058   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -3.6125   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -2.0924    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -0.7876    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.2895   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    1.6012   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.9647    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.0442   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    1.1280   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    0.9095    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    1.8373   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.8364    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.6387   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.0946   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.5973   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -0.0855    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.9330    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.6996    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -2.2353    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -2.4548   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.1181   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -4.4293   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -2.9350    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -0.5784    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    1.2738   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    2.9929   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    2.0510    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.1476   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.1006   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.1999    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    2.9764    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    3.5259    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9361   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.3174   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.6615   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16  3  1  0
 14  6  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv0541 05061310532D          

 19 20  0  0  0  0            999 V2000
    4.9151   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  5  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039151

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(O)C2=C1CC(C(C)=C)C(C)(C2)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-6-17(4)10-13-12(9-14(17)11(2)3)16(19-5)8-7-15(13)18/h6-8,14,18H,1-2,9-10H2,3-5H3

> <INCHI_KEY>
PETYPULCQDOVJC-UHFFFAOYSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.92129609318772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-4-methoxy-7-methyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.362871376333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.26950909603462

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810652299972518

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
79.1288

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-4-methoxy-7-methyl-6-(prop-1-en-2-yl)-6,8-dihydro-5H-naphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039151
     RDKit          3D
Flavidulol B
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.2913   -1.4885   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -0.6612    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.5258    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -1.1365    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.3993   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.2623   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -2.3058   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -3.6125   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -2.0924    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -0.7876    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.2895   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    1.6012   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.9647    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.0442   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    1.1280   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    0.9095    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    1.8373   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.8364    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.6387   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.0946   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.5973   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -0.0855    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.9330    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.6996    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -2.2353    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -2.4548   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.1181   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -4.4293   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -2.9350    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -0.5784    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    1.2738   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    2.9929   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    2.0510    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.1476   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.1006   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.1999    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    2.9764    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    3.5259    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9361   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.3174   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.6615   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16  3  1  0
 14  6  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  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       9.175  -3.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   17                                                            
CONECT    5   19                                                            
CONECT    6    1   17                                                       
CONECT    7    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9   12   14                                                       
CONECT   10   13   17                                                       
CONECT   11    2    3   14                                                  
CONECT   12    9   13   16                                                  
CONECT   13   10   12   15                                                  
CONECT   14    9   11   17                                                  
CONECT   15    7   13   18                                                  
CONECT   16    8   12   19                                                  
CONECT   17    4    6   10   14                                             
CONECT   18   15                                                            
CONECT   19    5   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0039151
HETATM    1  C1  UNL     1      -3.291  -1.489  -0.722  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.830  -0.661   0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.373  -0.526   0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.078  -1.137   1.767  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.640  -1.399  -0.603  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.815  -1.262  -0.323  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.663  -2.306  -0.109  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.144  -3.612  -0.153  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.002  -2.092   0.145  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.450  -0.788   0.175  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.620   0.290  -0.037  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.053   1.601  -0.010  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.396   1.965   0.239  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.302   0.044  -0.285  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.289   1.128  -0.532  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.914   0.910   0.333  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.978   1.837  -0.113  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.418   2.836   0.630  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.578   1.639  -1.454  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.658  -2.095  -1.356  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.377  -1.597  -0.879  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.507  -0.086   0.788  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.036  -0.933   2.035  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.736  -0.700   2.543  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.289  -2.235   1.631  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.899  -2.455  -0.389  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.883  -1.118  -1.646  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.693  -4.429  -0.009  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.690  -2.935   0.318  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.493  -0.578   0.371  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.126   1.274  -0.206  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.533   2.993  -0.179  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.523   2.051   1.347  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.051   1.148  -1.609  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.731   2.101  -0.274  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.611   1.200   1.378  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.966   2.976   1.625  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.177   3.526   0.354  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.040   0.936  -2.090  1.00  0.00           H  
HETATM   40  H21 UNL     1      -3.651   1.317  -1.359  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.642   2.662  -1.919  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    5   16
CONECT    4   23   24   25
CONECT    5    6   26   27
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    8   28
CONECT    9   10   10   29
CONECT   10   11   30
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   31   32   33
CONECT   14   15
CONECT   15   16   34   35
CONECT   16   17   36
CONECT   17   18   18   19
CONECT   18   37   38
CONECT   19   39   40   41
END

HMDB0039151
     RDKit          3D
Flavidulol B
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.2913   -1.4885   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -0.6612    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.5258    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -1.1365    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.3993   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.2623   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -2.3058   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -3.6125   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -2.0924    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -0.7876    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.2895   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    1.6012   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.9647    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.0442   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    1.1280   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    0.9095    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    1.8373   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.8364    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.6387   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.0946   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.5973   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -0.0855    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.9330    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.6996    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -2.2353    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -2.4548   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.1181   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -4.4293   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -2.9350    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -0.5784    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    1.2738   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    2.9929   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    2.0510    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.1476   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.1006   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.1999    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    2.9764    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    3.5259    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9361   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.3174   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.6615   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16  3  1  0
 14  6  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Ethenyl-5,6,7,8-tetrahydro-4-methoxy-7-methyl-6-(1-methylethenyl)-1-naphthalenol, 9ci	HMDB

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Weight

258.3554

Monoisotopic Molecular Weight

258.161979948

IUPAC Name

7-ethenyl-4-methoxy-7-methyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

Traditional Name

7-ethenyl-4-methoxy-7-methyl-6-(prop-1-en-2-yl)-6,8-dihydro-5H-naphthalen-1-ol

CAS Registry Number

117568-33-9

SMILES

COC1=CC=C(O)C2=C1CC(C(C)=C)C(C)(C2)C=C

InChI Identifier

InChI=1S/C17H22O2/c1-6-17(4)10-13-12(9-14(17)11(2)3)16(19-5)8-7-15(13)18/h6-8,14,18H,1-2,9-10H2,3-5H3

InChI Key

PETYPULCQDOVJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039151)

Cellular substructure

Membrane (HMDB: HMDB0039151)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039151)

Source

Exogenous

Food

Food (HMDB: HMDB0039151)

Plant (HMDB: HMDB0039151)

Not Available

Nutrient (HMDB: HMDB0039151)

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	0.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.04	ALOGPS
logP	4.36	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.13 m³·mol⁻¹	ChemAxon
Polarizability	29.92 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]+	161.586	31661259
DarkChem	[M-H]-	161.679	31661259
DeepCCS	[M+H]+	165.316	30932474
DeepCCS	[M-H]-	162.958	30932474
DeepCCS	[M-2H]-	195.844	30932474
DeepCCS	[M+Na]+	171.409	30932474
AllCCS	[M+H]+	159.6	32859911
AllCCS	[M+H-H2O]+	155.9	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	167.2	32859911
AllCCS	[M+HCOO]-	167.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavidulol B	COC1=CC=C(O)C2=C1CC(C(C)=C)C(C)(C2)C=C	2874.7	Standard polar	33892256
Flavidulol B	COC1=CC=C(O)C2=C1CC(C(C)=C)C(C)(C2)C=C	2083.8	Standard non polar	33892256
Flavidulol B	COC1=CC=C(O)C2=C1CC(C(C)=C)C(C)(C2)C=C	2084.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flavidulol B,1TMS,isomer #1	C=CC1(C)CC2=C(O[Si](C)(C)C)C=CC(OC)=C2CC1C(=C)C	2013.0	Semi standard non polar	33892256
Flavidulol B,1TBDMS,isomer #1	C=CC1(C)CC2=C(O[Si](C)(C)C(C)(C)C)C=CC(OC)=C2CC1C(=C)C	2260.4	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 - Flavidulol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-3190000000-8a0b011edec6ac7c94a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol B GC-MS (1 TMS) - 70eV, Positive	splash10-016r-4095000000-ce040d4912ba0124ac7b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol B 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 - Flavidulol B 10V, Positive-QTOF	splash10-0a4i-0090000000-b9376aae641db3bfd783	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 20V, Positive-QTOF	splash10-0a4i-4390000000-3372f41169174077896c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 40V, Positive-QTOF	splash10-1000-9450000000-a51d03952c548b428f82	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 10V, Negative-QTOF	splash10-0a4i-0090000000-0e6285bb17eb6d7a69b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 20V, Negative-QTOF	splash10-0a4i-0090000000-fe2a59a6cc58bcd44749	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 40V, Negative-QTOF	splash10-0006-1390000000-309e3cf120aa8067d9f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 10V, Positive-QTOF	splash10-0a4i-0290000000-54ac94fcaa86bbbc9c50	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 20V, Positive-QTOF	splash10-00ko-2950000000-65558c9f3f19d06c96bb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 40V, Positive-QTOF	splash10-000i-4930000000-11ffbe1ce21226a90f15	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 10V, Negative-QTOF	splash10-0a4i-0090000000-d88245cd28d9cb62ebf1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 20V, Negative-QTOF	splash10-0a4i-0190000000-7d1d437c2aace2fad973	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol B 40V, Negative-QTOF	splash10-07bk-1930000000-720849e5ba5328e7c911	2021-09-25	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

FDB018671

KNApSAcK ID

C00056559

Chemspider ID

35014752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14139257

PDB ID

Not Available

ChEBI ID

173845

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874691

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 Flavidulol B (HMDB0039151)

MOL for HMDB0039151 (Flavidulol B)

3D MOL for HMDB0039151 (Flavidulol B)

3D SDF for HMDB0039151 (Flavidulol B)

3D-SDF for HMDB0039151 (Flavidulol B)

PDB for HMDB0039151 (Flavidulol B)

3D PDB for HMDB0039151 (Flavidulol B)

SMILES for HMDB0039151 (Flavidulol B)

INCHI for HMDB0039151 (Flavidulol B)

Structure for HMDB0039151 (Flavidulol B)

3D Structure for HMDB0039151 (Flavidulol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra