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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:39:41 UTC

Update Date

2021-09-26 23:04:18 UTC

HMDB ID

HMDB0251989

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etarotene

Description

6-{1-[4-(ethanesulfonyl)phenyl]prop-1-en-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene 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 6-{1-[4-(ethanesulfonyl)phenyl]prop-1-en-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etarotene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etarotene 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


  Mrv1652309112111392D          

 28 30  0  0  0  0            999 V2000
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -1.4289   -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
    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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12  9  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END

HMDB0251989
     RDKit          3D
Etarotene
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.7286    1.4806    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.4657   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -1.1580    0.1313 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8377   -2.0452   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -1.6910    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.1168    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540   -0.9097    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.8937    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -1.0779    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -1.0888    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.3607   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    0.5008   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.4002    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.1767    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -1.1908    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -0.4035    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.3942   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.3855   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.2850   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.3840   -2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    2.6522   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    0.7221   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335    0.6028   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033   -0.4659    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -0.2767    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118   -1.8518    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -1.2817   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2949   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442    2.4745    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.4630    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773    1.2268    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1808    0.4622   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    0.7659   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -0.7699    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.7288    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.7108    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.7588   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.0374   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    1.4786   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.8256    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.8270    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    1.0201   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    0.4425   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    2.2605   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    1.5098   -3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    3.0644   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    3.3838   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.6673    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -0.2966   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    1.3166   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    1.5490    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790    0.2550   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -1.2297    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    0.1177    2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    0.4269    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -2.5563    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -1.8117    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -2.2255   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.4294   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -1.4582   -1.7827 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
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  9 27  1  0
 27 28  2  0
 28  6  1  0
 18 13  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
M  END


  Mrv1652309112111392D          

 28 30  0  0  0  0            999 V2000
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -1.4289   -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
    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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12  9  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251989

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)(=O)C1=CC=C(C=C(C)C2=CC3=C(C=C2)C(C)(C)CCC3(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O2S/c1-7-28(26,27)21-11-8-19(9-12-21)16-18(2)20-10-13-22-23(17-20)25(5,6)15-14-24(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3

> <INCHI_KEY>
UDAZCXVIYSIEFX-UHFFFAOYSA-N

> <FORMULA>
C25H32O2S

> <MOLECULAR_WEIGHT>
396.59

> <EXACT_MASS>
396.212301444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.268657735014855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{1-[4-(ethanesulfonyl)phenyl]prop-1-en-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
6.588173809666667

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
119.99359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{1-[4-(ethanesulfonyl)phenyl]prop-1-en-2-yl}-1,1,4,4-tetramethyl-2,3-dihydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251989
     RDKit          3D
Etarotene
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.7286    1.4806    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.4657   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -1.1580    0.1313 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8377   -2.0452   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -1.6910    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.1168    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540   -0.9097    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.8937    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -1.0779    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -1.0888    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.3607   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    0.5008   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.4002    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.1767    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -1.1908    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -0.4035    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.3942   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.3855   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.2850   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.3840   -2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    2.6522   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    0.7221   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335    0.6028   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033   -0.4659    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -0.2767    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118   -1.8518    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -1.2817   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2949   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442    2.4745    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.4630    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773    1.2268    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1808    0.4622   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    0.7659   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -0.7699    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.7288    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.7108    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.7588   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.0374   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    1.4786   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.8256    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.8270    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    1.0201   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    0.4425   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    2.2605   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    1.5098   -3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    3.0644   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    3.3838   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.6673    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -0.2966   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    1.3166   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385    1.5490    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790    0.2550   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -1.2297    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    0.1177    2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    0.4269    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -2.5563    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -1.8117    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -2.2255   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.4294   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -1.4582   -1.7827 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
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  9 27  1  0
 27 28  2  0
 28  6  1  0
 18 13  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  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     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -9.336  -5.390   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0      -8.566  -6.724   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0     -10.106  -4.056   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.944   1.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.390   1.360   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   27   28                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0251989
HETATM    1  C1  UNL     1       7.729   1.481   0.789  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.084   0.466  -0.248  1.00  0.00           C  
HETATM    3  S1  UNL     1       7.514  -1.158   0.131  1.00  0.00           S  
HETATM    4  O1  UNL     1       7.838  -2.045  -1.055  1.00  0.00           O  
HETATM    5  O2  UNL     1       8.144  -1.691   1.384  1.00  0.00           O  
HETATM    6  C3  UNL     1       5.772  -1.117   0.269  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.154  -0.910   1.492  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.778  -0.894   1.557  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.965  -1.078   0.438  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.530  -1.089   0.666  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.732  -0.361  -0.058  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.285   0.501  -1.127  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.724  -0.400   0.160  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.329  -1.177   1.104  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.715  -1.191   1.272  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.523  -0.404   0.472  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.944   0.394  -0.492  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.556   0.385  -0.635  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.748   1.285  -1.394  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.147   1.384  -2.765  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.730   2.652  -0.740  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.134   0.722  -1.470  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.733   0.603  -0.084  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.003  -0.466   0.692  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.337  -0.277   2.155  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.512  -1.852   0.293  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.582  -1.282  -0.769  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.965  -1.295  -0.817  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.044   2.475   0.424  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.647   1.463   1.022  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.277   1.227   1.729  1.00  0.00           H  
HETATM   32  H4  UNL     1       9.181   0.462  -0.416  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.618   0.766  -1.213  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.799  -0.770   2.344  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.303  -0.729   2.528  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.120  -1.711   1.446  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.368   0.759  -0.918  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.147   0.037  -2.117  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.732   1.479  -1.160  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.750  -1.826   1.774  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.139  -1.827   2.036  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.155   1.020  -1.405  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.587   0.443  -2.976  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.457   2.261  -2.822  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.979   1.510  -3.486  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.742   3.064  -0.582  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.192   3.384  -1.393  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.199   2.667   0.231  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.070  -0.297  -1.888  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.813   1.317  -2.111  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.639   1.549   0.452  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.779   0.255  -0.203  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.629  -1.230   2.652  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.463   0.118   2.692  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.176   0.427   2.314  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.256  -2.556   1.106  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.582  -1.812   0.058  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.978  -2.226  -0.615  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.963  -1.429  -1.639  1.00  0.00           H  
HETATM   60  H32 UNL     1       5.446  -1.458  -1.783  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7    7   28
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   27
CONECT   10   11   11   36
CONECT   11   12   13
CONECT   12   37   38   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   24
CONECT   17   18   18   19
CONECT   18   42
CONECT   19   20   21   22
CONECT   20   43   44   45
CONECT   21   46   47   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   26
CONECT   25   53   54   55
CONECT   26   56   57   58
CONECT   27   28   28   59
CONECT   28   60
END

HMDB0251989
     RDKit          3D
Etarotene
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.7286    1.4806    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    0.4657   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -1.1580    0.1313 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8377   -2.0452   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -1.6910    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.1168    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540   -0.9097    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.8937    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -1.0779    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -1.0888    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.3607   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    0.5008   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.4002    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.1767    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -1.1908    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -0.4035    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.3942   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.3855   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.2850   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.3840   -2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    2.6522   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5824   -1.2817   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2949   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442    2.4745    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.4630    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773    1.2268    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1808    0.4622   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    0.7659   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -0.7699    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.7288    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.7108    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.7588   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.0374   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    1.4786   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.8256    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.8270    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    1.0201   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    0.4425   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7425    3.0644   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    3.3838   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.6673    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704   -0.2966   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    1.3166   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{1-[4-(ethanesulphonyl)phenyl]prop-1-en-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene	Generator

Chemical Formula

C₂₅H₃₂O₂S

Average Molecular Weight

396.59

Monoisotopic Molecular Weight

396.212301444

IUPAC Name

6-{1-[4-(ethanesulfonyl)phenyl]prop-1-en-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

Traditional Name

6-{1-[4-(ethanesulfonyl)phenyl]prop-1-en-2-yl}-1,1,4,4-tetramethyl-2,3-dihydronaphthalene

CAS Registry Number

Not Available

SMILES

CCS(=O)(=O)C1=CC=C(C=C(C)C2=CC3=C(C=C2)C(C)(C)CCC3(C)C)C=C1

InChI Identifier

InChI=1S/C25H32O2S/c1-7-28(26,27)21-11-8-19(9-12-21)16-18(2)20-10-13-22-23(17-20)25(5,6)15-14-24(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3

InChI Key

UDAZCXVIYSIEFX-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
Benzenesulfonyl group
Styrene
Benzenoid
Monocyclic benzene moiety
Sulfonyl
Sulfone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur 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	6.59	ALOGPS
logP	6.59	ChemAxon
logS	-7.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.99 m³·mol⁻¹	ChemAxon
Polarizability	46.27 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]+	199.978	30932474
DeepCCS	[M-H]-	197.582	30932474
DeepCCS	[M-2H]-	230.677	30932474
DeepCCS	[M+Na]+	206.03	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etarotene	CCS(=O)(=O)C1=CC=C(C=C(C)C2=CC3=C(C=C2)C(C)(C)CCC3(C)C)C=C1	4556.3	Standard polar	33892256
Etarotene	CCS(=O)(=O)C1=CC=C(C=C(C)C2=CC3=C(C=C2)C(C)(C)CCC3(C)C)C=C1	3354.1	Standard non polar	33892256
Etarotene	CCS(=O)(=O)C1=CC=C(C=C(C)C2=CC3=C(C=C2)C(C)(C)CCC3(C)C)C=C1	3313.6	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 - Etarotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fsi-1009000000-ba553718653629f6493a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etarotene 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 - Etarotene 10V, Positive-QTOF	splash10-0002-0009000000-a395b9a197e74d122294	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etarotene 20V, Positive-QTOF	splash10-004s-1019000000-86a9ea12687f896c6de7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etarotene 40V, Positive-QTOF	splash10-0200-5094000000-a62923bd26f310663a96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etarotene 10V, Negative-QTOF	splash10-0002-0009000000-5883a83916bc9aab4643	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etarotene 20V, Negative-QTOF	splash10-01ot-4009000000-259271337e4b05ad481b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etarotene 40V, Negative-QTOF	splash10-03di-9030000000-e83c9de288d2857dd704	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21239933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55753

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 Etarotene (HMDB0251989)

MOL for HMDB0251989 (Etarotene)

3D MOL for HMDB0251989 (Etarotene)

3D SDF for HMDB0251989 (Etarotene)

3D-SDF for HMDB0251989 (Etarotene)

PDB for HMDB0251989 (Etarotene)

3D PDB for HMDB0251989 (Etarotene)

SMILES for HMDB0251989 (Etarotene)

INCHI for HMDB0251989 (Etarotene)

Structure for HMDB0251989 (Etarotene)

3D Structure for HMDB0251989 (Etarotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra