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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:10:27 UTC

Update Date

2021-09-26 23:13:31 UTC

HMDB ID

HMDB0257270

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-

Description

4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenol belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (e)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0257270
     RDKit          3D
Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen...
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.3489    1.2201   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0060   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -0.7793    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -0.4800    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -1.5166   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -1.2797   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -0.0187    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    0.2180   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.9980    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.7612    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.3072    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.4446    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.6860    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.7929    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.3454   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    0.5623   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.3540   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    2.6765   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.6126   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    0.9644   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.1655    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.1154    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -1.7399    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -2.0919   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    1.1739   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.3426   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.1350   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.7058    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -2.4959   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -2.0864   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685   -0.5034   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    2.0010    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    1.5508    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.1772    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4016    2.2430   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.6559   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    2.1501   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    1.8939   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    0.4254   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.7743    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -0.0841    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -1.6033    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.8293    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.3092    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.3353   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -3.0662   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -1.6379   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
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 17 18  1  0
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 21 22  1  0
 22 23  1  0
 22 24  1  0
 10  4  1  0
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  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
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 12 34  1  0
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 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END


  Mrv1652309112120102D          

 24 26  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
   -2.1434   -1.2375    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    0.8250    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
   -2.1434    2.0625    0.0000 O   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
    0.0000   -1.6500    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
    0.0000   -0.0000    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
    1.4289   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257270

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=CC1=CC=C(O)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O/c1-16(14-17-6-9-19(24)10-7-17)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15,24H,12-13H2,1-5H3

> <INCHI_KEY>
CIECIINGNIMHEN-UHFFFAOYSA-N

> <FORMULA>
C23H28O

> <MOLECULAR_WEIGHT>
320.476

> <EXACT_MASS>
320.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.26545676621258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
6.9353027733333334

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478242274445588

> <JCHEM_PKA_STRONGEST_BASIC>
-5.951596277877791

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
103.30529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257270
     RDKit          3D
Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen...
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.3489    1.2201   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0060   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -0.7793    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -0.4800    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -1.5166   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -1.2797   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -0.0187    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    0.2180   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.9980    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.7612    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.3072    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.4446    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.6860    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.7929    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.3454   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    0.5623   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.3540   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    2.6765   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.6126   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    0.9644   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.1655    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.1154    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -1.7399    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -2.0919   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    1.1739   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.3426   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.1350   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.7058    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -2.4959   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -2.0864   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685   -0.5034   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    2.0010    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    1.5508    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1271    0.6559   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    2.1501   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4891    0.4254   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.7743    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -0.0841    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -1.6033    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.8293    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.3092    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.3353   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -3.0662   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -1.6379   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 10  4  1  0
 16 11  1  0
 22 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.944   1.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.390   1.360   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    2   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   23   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   13   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0257270
HETATM    1  C1  UNL     1       2.349   1.220  -0.754  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.975  -0.006  -0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.884  -0.779   0.486  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.319  -0.480   0.339  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.153  -1.517  -0.082  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.499  -1.280  -0.201  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.005  -0.019   0.100  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.349   0.218  -0.019  1.00  0.00           O  
HETATM    9  C8  UNL     1       6.179   0.998   0.515  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.831   0.761   0.633  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.537  -0.307   0.140  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.078  -1.445   0.775  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.295  -1.686   0.901  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.197  -0.793   0.394  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.779   0.345  -0.241  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.414   0.562  -0.354  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.689   1.354  -0.812  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.434   2.677  -0.087  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.329   1.613  -2.276  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.129   0.964  -0.742  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.456   0.166   0.503  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.652  -1.115   0.561  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.868  -1.740   1.919  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.133  -2.092  -0.476  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.358   1.174  -1.218  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.677   1.343  -1.668  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.152   2.135  -0.169  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.666  -1.706   1.045  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.714  -2.496  -0.309  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.154  -2.086  -0.529  1.00  0.00           H  
HETATM   31  H7  UNL     1       8.969  -0.503  -0.315  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.564   2.001   0.756  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.143   1.551   0.974  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.766  -2.177   1.189  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.575  -2.596   1.411  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.110   1.468  -0.853  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.380   2.974  -0.332  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.094   3.483  -0.453  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.467   2.539   0.998  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.402   2.243  -2.279  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.127   0.656  -2.817  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.201   2.150  -2.707  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.732   1.894  -0.684  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.489   0.425  -1.656  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.222   0.774   1.388  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.519  -0.084   0.478  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.945  -1.603   2.214  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.700  -2.829   1.928  1.00  0.00           H  
HETATM   49  H25 UNL     1      -3.195  -1.309   2.699  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.307  -2.335  -1.167  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.473  -3.066  -0.033  1.00  0.00           H  
HETATM   52  H28 UNL     1      -5.006  -1.638  -1.010  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   11
CONECT    3    4   28
CONECT    4    5    5   10
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   31
CONECT    9   10   10   32
CONECT   10   33
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   22
CONECT   15   16   16   17
CONECT   16   36
CONECT   17   18   19   20
CONECT   18   37   38   39
CONECT   19   40   41   42
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   24
CONECT   23   47   48   49
CONECT   24   50   51   52
END

HMDB0257270
     RDKit          3D
Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen...
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.3489    1.2201   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0060   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -0.7793    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -0.4800    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -1.5166   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988   -1.2797   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -0.0187    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    0.2180   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.9980    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.7612    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.3072    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.4446    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.6860    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.7929    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.3454   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    0.5623   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.3540   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    2.6765   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.6126   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    0.9644   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.1655    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.1154    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -1.7399    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -2.0919   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    1.1739   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.3426   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.1350   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.7058    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -2.4959   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -2.0864   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9685   -0.5034   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    2.0010    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    1.5508    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.1772    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -2.5963    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    1.4682   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    2.9736   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    3.4834   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    2.5394    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    2.2430   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.6559   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    2.1501   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    1.8939   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    0.4254   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.7743    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -0.0841    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -1.6033    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.8293    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.3092    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.3353   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -3.0662   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -1.6379   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 10  4  1  0
 16 11  1  0
 22 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O

Average Molecular Weight

320.476

Monoisotopic Molecular Weight

320.214015522

IUPAC Name

4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenol

Traditional Name

4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]phenol

CAS Registry Number

Not Available

SMILES

CC(=CC1=CC=C(O)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C

InChI Identifier

InChI=1S/C23H28O/c1-16(14-17-6-9-19(24)10-7-17)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15,24H,12-13H2,1-5H3

InChI Key

CIECIINGNIMHEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Tetralin
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.55	ALOGPS
logP	6.94	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	38.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.23	30932474
DeepCCS	[M-H]-	180.872	30932474
DeepCCS	[M-2H]-	214.923	30932474
DeepCCS	[M+Na]+	190.151	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	186.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-	CC(=CC1=CC=C(O)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C	3794.8	Standard polar	33892256
Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-	CC(=CC1=CC=C(O)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C	2680.8	Standard non polar	33892256
Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-	CC(=CC1=CC=C(O)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C	2812.2	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 - Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0096000000-94d135c888dea624ee56	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130648

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)- (HMDB0257270)

MOL for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

3D MOL for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

3D SDF for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

3D-SDF for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

PDB for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

3D PDB for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

SMILES for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

INCHI for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

Structure for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

3D Structure for HMDB0257270 (Phenol, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)-, (E)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra