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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:17:00 UTC

Update Date

2021-09-26 23:09:07 UTC

HMDB ID

HMDB0254827

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mofarotene

Description

4-(2-{4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenoxy}ethyl)morpholine 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-{4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenoxy}ethyl)morpholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mofarotene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mofarotene 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


  Mrv1652309112116172D          

 32 35  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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.7145    4.5375    0.0000 O   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
    0.0000    3.3000    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
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    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
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
M  END

HMDB0254827
     RDKit          3D
Mofarotene
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.7595   -1.0798    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.0281    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.7030   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.5077    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5757    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.3569    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.1051    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.1455    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.9321    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.3553    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -0.3083   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394    0.5487   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -0.3608   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -1.3068   -2.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   -1.1894   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517   -1.2336   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.9502    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.7469   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.2643    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.3028   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    1.5568   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.7509   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -0.2925    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -0.5071    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -1.1673    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.8352    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -2.2432    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -0.2451    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6472    1.0479   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8465    2.5693   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3901    1.2299   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996    1.1059   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237    0.2170   -3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.9138   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650   -0.3226   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389   -2.1064   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2362   -1.6185   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.9879   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7098   -2.2927   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 18  4  1  0
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 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
M  END


  Mrv1652309112116172D          

 32 35  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
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   -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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.7145    4.5375    0.0000 O   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=CC1=CC=C(OCCN2CCOCC2)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO2/c1-22(24-8-11-26-27(21-24)29(4,5)13-12-28(26,2)3)20-23-6-9-25(10-7-23)32-19-16-30-14-17-31-18-15-30/h6-11,20-21H,12-19H2,1-5H3

> <INCHI_KEY>
OUQPTBCOEKUHBH-UHFFFAOYSA-N

> <FORMULA>
C29H39NO2

> <MOLECULAR_WEIGHT>
433.636

> <EXACT_MASS>
433.2980795

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.36815132648443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenoxy}ethyl)morpholine

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.8813409

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.656964366226875

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
134.8812

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]phenoxy}ethyl)morpholine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254827
     RDKit          3D
Mofarotene
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.7595   -1.0798    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.0281    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.7030   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.5077    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5757    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.3569    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.1051    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.1455    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.9321    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.3553    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -0.3083   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394    0.5487   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -0.3608   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -1.3068   -2.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   -1.1894   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517   -1.2336   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.9502    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.7469   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.2643    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.3028   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    1.5568   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.7509   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -0.2925    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -0.5071    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -1.1673    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.8352    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -2.2432    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -0.2451    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287    0.4822    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    1.0479   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716    0.5856   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465    2.5693   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.9511    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -1.0612    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -2.0224    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.5200   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    2.5592    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    2.1887    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    1.3640    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    1.7011    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7016   -0.3934    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    1.1947    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    1.2299   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996    1.1059   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237    0.2170   -3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.9138   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650   -0.3226   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389   -2.1064   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7195   -2.2521    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -0.9564    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.9723    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.6185   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.9879   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    2.3890   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.3285    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -2.2559    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671   -2.6195    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -1.0682    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3606   -3.2373    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149   -2.0832   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -2.2927   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    0.4748    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -0.7887    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -0.2199   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199    1.2678    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.2356   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905    1.4163   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429    0.3428   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    2.9127   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954    3.0521    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    2.7148   -0.8140 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 18  4  1  0
 24 19  1  0
 16 11  1  0
 30 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334   8.470   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  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.944   1.360   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.390   1.360   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    2   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   31   32                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   25                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0254827
HETATM    1  C1  UNL     1      -0.759  -1.080   1.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.100   0.028   0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.118   0.703  -0.151  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.297   0.508   0.065  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.149   1.576   0.319  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.492   1.357   0.489  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.038   0.105   0.417  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.402  -0.145   0.586  1.00  0.00           O  
HETATM    9  C8  UNL     1       6.306   0.932   0.848  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.697   0.355   0.981  1.00  0.00           C  
HETATM   11  N1  UNL     1       8.050  -0.308  -0.233  1.00  0.00           N  
HETATM   12  C10 UNL     1       8.239   0.549  -1.361  1.00  0.00           C  
HETATM   13  C11 UNL     1       8.220  -0.361  -2.598  1.00  0.00           C  
HETATM   14  O2  UNL     1       9.210  -1.307  -2.491  1.00  0.00           O  
HETATM   15  C12 UNL     1       9.979  -1.189  -1.337  1.00  0.00           C  
HETATM   16  C13 UNL     1       9.152  -1.234  -0.080  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.210  -0.950   0.168  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.844  -0.747  -0.008  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.509   0.264   0.124  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.890   1.303  -0.695  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.243   1.557  -0.979  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.226   0.751  -0.428  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.867  -0.292   0.393  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.513  -0.507   0.647  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.912  -1.167   0.992  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.424  -1.835   2.261  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.360  -2.243   0.041  1.00  0.00           C  
HETATM   28  C25 UNL     1      -7.053  -0.245   1.381  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.629   0.482   0.214  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.647   1.048  -0.751  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.972   0.586  -2.178  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.846   2.569  -0.777  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.240  -0.951   1.796  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.547  -1.061   2.142  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.896  -2.022   0.775  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.362   1.520  -0.849  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.699   2.559   0.373  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.156   2.189   0.687  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.016   1.364   1.847  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.214   1.701   0.082  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.702  -0.393   1.803  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.410   1.195   1.210  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.390   1.230  -1.495  1.00  0.00           H  
HETATM   44  H12 UNL     1       9.200   1.106  -1.358  1.00  0.00           H  
HETATM   45  H13 UNL     1       8.224   0.217  -3.530  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.239  -0.914  -2.511  1.00  0.00           H  
HETATM   47  H15 UNL     1      10.665  -0.323  -1.368  1.00  0.00           H  
HETATM   48  H16 UNL     1      10.639  -2.106  -1.322  1.00  0.00           H  
HETATM   49  H17 UNL     1       8.719  -2.252   0.006  1.00  0.00           H  
HETATM   50  H18 UNL     1       9.798  -0.956   0.767  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.599  -1.972   0.101  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.236  -1.618  -0.215  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.197   1.988  -1.171  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.481   2.389  -1.631  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.277  -1.328   1.281  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.324  -2.256   2.775  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.667  -2.620   2.069  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.010  -1.068   2.936  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.361  -3.237   0.533  1.00  0.00           H  
HETATM   60  H28 UNL     1      -7.415  -2.083  -0.300  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.710  -2.293  -0.878  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.642   0.475   2.110  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.875  -0.789   1.886  1.00  0.00           H  
HETATM   64  H32 UNL     1      -8.319  -0.220  -0.333  1.00  0.00           H  
HETATM   65  H33 UNL     1      -8.320   1.268   0.631  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.308  -0.236  -2.488  1.00  0.00           H  
HETATM   67  H35 UNL     1      -6.790   1.416  -2.909  1.00  0.00           H  
HETATM   68  H36 UNL     1      -8.043   0.343  -2.189  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.461   2.913  -1.747  1.00  0.00           H  
HETATM   70  H38 UNL     1      -6.395   3.052   0.092  1.00  0.00           H  
HETATM   71  H39 UNL     1      -7.965   2.715  -0.814  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   19
CONECT    3    4   36
CONECT    4    5    5   18
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8   17
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   16
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15
CONECT   15   16   47   48
CONECT   16   49   50
CONECT   17   18   18   51
CONECT   18   52
CONECT   19   20   20   24
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   23   30
CONECT   23   24   24   25
CONECT   24   55
CONECT   25   26   27   28
CONECT   26   56   57   58
CONECT   27   59   60   61
CONECT   28   29   62   63
CONECT   29   30   64   65
CONECT   30   31   32
CONECT   31   66   67   68
CONECT   32   69   70   71
END

HMDB0254827
     RDKit          3D
Mofarotene
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.7595   -1.0798    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.0281    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.7030   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.5077    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5757    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.3569    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.1051    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.1455    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.9321    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.3553    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -0.3083   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394    0.5487   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -0.3608   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -1.3068   -2.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   -1.1894   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517   -1.2336   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.9502    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.7469   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.2643    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.3028   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    1.5568   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.7509   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -0.2925    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -0.5071    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -1.1673    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.8352    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598   -2.2432    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -0.2451    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287    0.4822    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    1.0479   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716    0.5856   -2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465    2.5693   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.9511    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -1.0612    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -2.0224    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.5200   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    2.5592    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    2.1887    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    1.3640    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    1.7011    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7016   -0.3934    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    1.1947    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    1.2299   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996    1.1059   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237    0.2170   -3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.9138   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650   -0.3226   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389   -2.1064   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7195   -2.2521    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -0.9564    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.9723    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.6185   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.9879   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    2.3890   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.3285    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -2.2559    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671   -2.6195    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -1.0682    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3606   -3.2373    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4149   -2.0832   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -2.2927   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    0.4748    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -0.7887    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -0.2199   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199    1.2678    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.2356   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905    1.4163   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429    0.3428   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    2.9127   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954    3.0521    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    2.7148   -0.8140 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 18  4  1  0
 24 19  1  0
 16 11  1  0
 30 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉NO₂

Average Molecular Weight

433.636

Monoisotopic Molecular Weight

433.2980795

IUPAC Name

4-(2-{4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenoxy}ethyl)morpholine

Traditional Name

4-(2-{4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]phenoxy}ethyl)morpholine

CAS Registry Number

Not Available

SMILES

CC(=CC1=CC=C(OCCN2CCOCC2)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C

InChI Identifier

InChI=1S/C29H39NO2/c1-22(24-8-11-26-27(21-24)29(4,5)13-12-28(26,2)3)20-23-6-9-25(10-7-23)32-19-16-30-14-17-31-18-15-30/h6-11,20-21H,12-19H2,1-5H3

InChI Key

OUQPTBCOEKUHBH-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
Phenoxy compound
Styrene
Phenol ether
Alkyl aryl ether
Benzenoid
Oxazinane
Morpholine
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	6.92	ALOGPS
logP	6.88	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	6.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.88 m³·mol⁻¹	ChemAxon
Polarizability	53.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.383	30932474
DeepCCS	[M-H]-	203.025	30932474
DeepCCS	[M-2H]-	236.655	30932474
DeepCCS	[M+Na]+	211.883	30932474
AllCCS	[M+H]+	210.6	32859911
AllCCS	[M+H-H2O]+	208.3	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	215.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mofarotene	CC(=CC1=CC=C(OCCN2CCOCC2)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C	3908.0	Standard polar	33892256
Mofarotene	CC(=CC1=CC=C(OCCN2CCOCC2)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C	3347.2	Standard non polar	33892256
Mofarotene	CC(=CC1=CC=C(OCCN2CCOCC2)C=C1)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C	3508.9	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 - Mofarotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3127900000-81594e8b63df1c10111c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mofarotene 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 - Mofarotene 10V, Positive-QTOF	splash10-01q9-1504900000-6065f3730add58778f3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofarotene 20V, Positive-QTOF	splash10-03k9-4809300000-5d1fd803e921d4a8a15d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofarotene 40V, Positive-QTOF	splash10-00di-9303000000-4a5e14625bf382f8f82d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofarotene 10V, Negative-QTOF	splash10-001i-0000900000-fd59db39591e1ddba44a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofarotene 20V, Negative-QTOF	splash10-00lr-0107900000-6385ce0415109fab927f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mofarotene 40V, Negative-QTOF	splash10-0gb9-0109000000-a6405630f8b20bb826ea	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

59355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65952

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 Mofarotene (HMDB0254827)

MOL for HMDB0254827 (Mofarotene)

3D MOL for HMDB0254827 (Mofarotene)

3D SDF for HMDB0254827 (Mofarotene)

3D-SDF for HMDB0254827 (Mofarotene)

PDB for HMDB0254827 (Mofarotene)

3D PDB for HMDB0254827 (Mofarotene)

SMILES for HMDB0254827 (Mofarotene)

INCHI for HMDB0254827 (Mofarotene)

Structure for HMDB0254827 (Mofarotene)

3D Structure for HMDB0254827 (Mofarotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra