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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:04:56 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041401

Secondary Accession Numbers

HMDB41401

Metabolite Identification

Common Name

1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol

Description

1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 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. 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol has been detected, but not quantified in, fruits. This could make 1,2,3,4-tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol.

Structure

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


  Mrv0541 05061312392D          

 26 28  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -4.1250    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
    0.0000   -4.9500    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
    1.4289   -2.4750    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
    3.5724   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25 19  1  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0041401
     RDKit          3D
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.1769   -1.8824    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5991    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -0.3926    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.4471    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.2258   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    0.0520   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.1122   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.9107    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.9477    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    3.2927    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.3777   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    1.1820   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5398   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    0.8933    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.4906    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.1964    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.1983   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.2906   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    0.0213    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.0694    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.4263    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    0.5056    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.8180   -2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -0.6391   -3.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.0790   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -2.4366   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -2.4073    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -2.3971    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.7751    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -2.4383    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1174   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    3.7137    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    3.8625    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.4472   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.0835   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    2.2497   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    2.0234   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.0396    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.3340    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.5195   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -0.6155   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.1557    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    0.6822    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8336    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.0570   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.0574   -3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -2.1115   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -2.9097   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -3.0623   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -3.0619    0.1081 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 22 16  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061312392D          

 26 28  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -4.1250    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
    0.0000   -4.9500    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
    1.4289   -2.4750    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
    3.5724   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25 19  1  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041401

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(C(O)\C=C/C3=CC=C(O)C=C3)C(O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-25-19-11-14-6-10-18(24)21(16(14)12-20(19)26-2)17(23)9-5-13-3-7-15(22)8-4-13/h3-5,7-9,11-12,17-18,21-24H,6,10H2,1-2H3/b9-5-

> <INCHI_KEY>
KAYRJPGARKNUEX-UITAMQMPSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.4123

> <EXACT_MASS>
356.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77659817830671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.783880439333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.237354158484784

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505806364014878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.904902569030364

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
101.01989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041401
     RDKit          3D
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.1769   -1.8824    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5991    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -0.3926    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.4471    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.2258   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    0.0520   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.1122   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.9107    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.9477    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    3.2927    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.3777   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    1.1820   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5398   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    0.8933    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.4906    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.1964    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.1983   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.2906   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    0.0213    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.0694    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.4263    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    0.5056    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.8180   -2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -0.6391   -3.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.0790   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -2.4366   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -2.4073    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -2.3971    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.7751    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -2.4383    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1174   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    3.7137    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    3.8625    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.4472   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.0835   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    2.2497   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    2.0234   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.0396    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.3340    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.5195   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -0.6155   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.1557    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    0.6822    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8336    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.0570   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.0574   -3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -2.1115   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -2.9097   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -3.0623   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -3.0619    0.1081 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 22 16  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    7   13                                                       
CONECT    4    8   13                                                       
CONECT    5    9   13                                                       
CONECT    6   10   14                                                       
CONECT    7    3   15                                                       
CONECT    8    4   15                                                       
CONECT    9    5   17                                                       
CONECT   10    6   18                                                       
CONECT   11   14   19                                                       
CONECT   12   16   20                                                       
CONECT   13    3    4    5                                                  
CONECT   14    6   11   16                                                  
CONECT   15    7    8   22                                                  
CONECT   16   12   14   21                                                  
CONECT   17    9   21   23                                                  
CONECT   18   10   21   24                                                  
CONECT   19   11   20   25                                                  
CONECT   20   12   19   26                                                  
CONECT   21   16   17   18                                                  
CONECT   22   15                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25    1   19                                                       
CONECT   26    2   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041401
HETATM    1  C1  UNL     1      -5.177  -1.882   1.987  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.796  -0.599   1.596  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.662  -0.393   0.802  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.884  -1.447   0.380  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.755  -1.226  -0.413  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.471   0.052  -0.738  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.255   1.112  -0.312  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.368   0.911   0.467  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.176   1.948   0.911  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.945   3.293   0.615  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.292   0.378  -1.575  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.679   1.182  -0.787  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.797   1.540  -1.471  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.732   0.893   0.623  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.675   0.491   1.406  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.026   0.196   1.016  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.509  -0.198  -0.180  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.863  -0.291  -0.424  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.761   0.021   0.567  1.00  0.00           C  
HETATM   20  O4  UNL     1       7.138  -0.069   0.328  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.324   0.426   1.806  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.970   0.506   2.007  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.176  -0.818  -2.302  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.281  -0.639  -3.100  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.299  -2.079  -1.505  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.998  -2.437  -0.804  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.627  -2.407   1.129  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.278  -2.397   2.382  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.934  -1.775   2.813  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.161  -2.438   0.670  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.002   2.117  -0.588  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.054   3.714   1.139  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.871   3.863   0.831  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.744   3.447  -0.476  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.699   1.084  -2.374  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.114   2.250  -0.768  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.557   2.023  -2.279  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.251   1.040   1.155  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.437   0.334   2.501  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.838  -0.519  -0.973  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.235  -0.616  -1.417  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.795   0.156   1.043  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.034   0.682   2.611  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.662   0.834   3.011  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.691  -1.057  -3.035  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.001  -0.057  -3.863  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.160  -2.112  -0.833  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.466  -2.910  -2.254  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.662  -3.062  -1.435  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.777  -3.062   0.108  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   11
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10
CONECT   10   32   33   34
CONECT   11   12   23   35
CONECT   12   13   14   36
CONECT   13   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47   48
CONECT   26   49   50
END

HMDB0041401
     RDKit          3D
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy...
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.1769   -1.8824    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.5991    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -0.3926    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.4471    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.2258   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    0.0520   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.1122   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.9107    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.9477    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    3.2927    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.3777   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    1.1820   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5398   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    0.8933    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.4906    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.1964    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.1983   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.2906   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    0.0213    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.0694    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.4263    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    0.5056    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.8180   -2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -0.6391   -3.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.0790   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -2.4366   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -2.4073    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -2.3971    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.7751    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -2.4383    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1174   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    3.7137    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    3.8625    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.4472   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    1.0835   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    2.2497   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    2.0234   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.0396    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.3340    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.5195   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -0.6155   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.1557    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    0.6822    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8336    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.0570   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.0574   -3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -2.1115   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -2.9097   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -3.0623   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -3.0619    0.1081 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 22 16  1  0
 26  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
M  END

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Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₅

Average Molecular Weight

356.4123

Monoisotopic Molecular Weight

356.162373878

IUPAC Name

1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

Traditional Name

1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

CAS Registry Number

163811-76-5

SMILES

COC1=C(OC)C=C2C(C(O)\C=C/C3=CC=C(O)C=C3)C(O)CCC2=C1

InChI Identifier

InChI=1S/C21H24O5/c1-25-19-11-14-6-10-18(24)21(16(14)12-20(19)26-2)17(23)9-5-13-3-7-15(22)8-4-13/h3-5,7-9,11-12,17-18,21-24H,6,10H2,1-2H3/b9-5-

InChI Key

KAYRJPGARKNUEX-UITAMQMPSA-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
Cinnamyl alcohol
Styrene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041401)

Cellular substructure

Membrane (HMDB: HMDB0041401)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041401)

Source

Exogenous

Food

Food (HMDB: HMDB0041401)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041401)

Not Available

Nutrient (HMDB: HMDB0041401)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	82 - 84 °C	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	0.032 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.78	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.02 m³·mol⁻¹	ChemAxon
Polarizability	37.78 Å³	ChemAxon
Number of Rings	3	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]+	183.294	31661259
DarkChem	[M-H]-	180.487	31661259
DeepCCS	[M+H]+	187.212	30932474
DeepCCS	[M-H]-	184.854	30932474
DeepCCS	[M-2H]-	218.992	30932474
DeepCCS	[M+Na]+	194.219	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	192.4	32859911
AllCCS	[M+Na]+	193.2	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol	COC1=C(OC)C=C2C(C(O)\C=C/C3=CC=C(O)C=C3)C(O)CCC2=C1	4534.6	Standard polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol	COC1=C(OC)C=C2C(C(O)\C=C/C3=CC=C(O)C=C3)C(O)CCC2=C1	3212.9	Standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol	COC1=C(OC)C=C2C(C(O)\C=C/C3=CC=C(O)C=C3)C(O)CCC2=C1	3396.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O)C=C1)O[Si](C)(C)C)C(O)CC2	3360.5	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(C(O)/C=C\C1=CC=C(O[Si](C)(C)C)C=C1)C(O)CC2	3352.8	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,1TMS,isomer #3	COC1=CC2=C(C=C1OC)C(C(O)/C=C\C1=CC=C(O)C=C1)C(O[Si](C)(C)C)CC2	3330.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,2TMS,isomer #1	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C)C(O)CC2	3251.4	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,2TMS,isomer #2	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O)C=C1)O[Si](C)(C)C)C(O[Si](C)(C)C)CC2	3251.5	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,2TMS,isomer #3	COC1=CC2=C(C=C1OC)C(C(O)/C=C\C1=CC=C(O[Si](C)(C)C)C=C1)C(O[Si](C)(C)C)CC2	3246.4	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,3TMS,isomer #1	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C)C(O[Si](C)(C)C)CC2	3185.5	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C)C(O)CC2	3632.5	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(C(O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)CC2	3636.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(C(O)/C=C\C1=CC=C(O)C=C1)C(O[Si](C)(C)C(C)(C)C)CC2	3623.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)C(O)CC2	3796.4	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2	3784.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC)C(C(O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O[Si](C)(C)C(C)(C)C)CC2	3811.8	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2	3961.9	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 - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0935000000-e51c78c8f5e4403bc6fc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol GC-MS (3 TMS) - 70eV, Positive	splash10-0a6r-5120490000-37ce53f9899934c09830	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 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 - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 10V, Positive-QTOF	splash10-052r-0109000000-81c3c4249ece52e6ad63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 20V, Positive-QTOF	splash10-0a4r-0946000000-b34dc73b663783acbfe8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 40V, Positive-QTOF	splash10-0aor-2953000000-8588c01f211f2d1de29e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 10V, Negative-QTOF	splash10-0a4i-0009000000-d6ee36b4edad82919d48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 20V, Negative-QTOF	splash10-0a4r-0429000000-38091c13011fe8861549	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 40V, Negative-QTOF	splash10-0006-0921000000-097cf4622689f0188306	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 10V, Negative-QTOF	splash10-0a4i-0009000000-eb367e5785e857fd98a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 20V, Negative-QTOF	splash10-052r-0329000000-a5cd9aaab639c2fc22d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 40V, Negative-QTOF	splash10-0gb9-0966000000-8080e32ec6a6faff6e89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 10V, Positive-QTOF	splash10-0a4u-0409000000-bb91635b90e0912d1436	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 20V, Positive-QTOF	splash10-0awl-0944000000-a6176959863d2e1be629	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol 40V, Positive-QTOF	splash10-0fbc-4922000000-18beb37d5d004e14b6d5	2021-09-23	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

FDB021340

KNApSAcK ID

C00057948

Chemspider ID

35015174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753135

PDB ID

Not Available

ChEBI ID

175584

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 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol (HMDB0041401)

MOL for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

3D MOL for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

3D SDF for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

3D-SDF for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

PDB for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

3D PDB for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

SMILES for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

INCHI for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

Structure for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

3D Structure for HMDB0041401 (1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra