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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-01-29 15:47:32 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011618

Secondary Accession Numbers

HMDB11618

Metabolite Identification

Common Name

All-trans-13,14-dihydroretinol

Description

All-trans-13,14-dihydroretinol, also known as 13,14-dihydro-all-trans-retinol, belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Thus, all-trans-13,14-dihydroretinol is considered to be an isoprenoid lipid molecule. All-trans-13,14-dihydroretinol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0011618
     RDKit          3D
All-trans-13,14-dihydroretinol
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.6209    0.2247   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    0.0858   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.0417   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.0319   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.1359   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.1119   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0410   -1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -0.2222    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.2192    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.3327    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.3311    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.3253   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    0.8191    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    0.9604    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    1.1504   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -0.1989    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.5260    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.8897    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -0.1863    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.6379   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    0.1086   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.6390   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.1354   -2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    0.2577   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.0683   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.2365    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.8923   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.2427   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.8557   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.3296    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.1162   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.4330    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -1.2816    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    0.6044   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -1.1682   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -0.4736   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    1.7629    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.6464    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    1.8061    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    0.0587    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    1.7051   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -2.0348    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -1.4085    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -2.2131    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    1.5405    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.6326    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.5065    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.8832    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.8095    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -1.7223   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -0.5311    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678   -0.4565   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    1.1352   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END


  Mrv0541 02241201472D          

 21 21  0  0  0  0            999 V2000
    9.8847   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -8.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0117   -9.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4242   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4571   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1716   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3150   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0295   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7440   -7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -6.2947    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011618

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+

> <INCHI_KEY>
OVBOQVAIYMSUDT-HRYGCDPOSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.4675

> <EXACT_MASS>
288.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.129618698905276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trien-1-ol

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.9437651943333325

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210687470458222

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8318453004215733

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.22739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydroretinol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0011618
     RDKit          3D
All-trans-13,14-dihydroretinol
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.6209    0.2247   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    0.0858   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.0417   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.0319   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.1359   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.1119   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0410   -1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -0.2222    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.2192    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.3327    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.3311    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.3253   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    0.8191    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    0.9604    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    1.1504   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -0.1989    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.5260    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.8897    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -0.1863    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.6379   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    0.1086   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.6390   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.1354   -2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    0.2577   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.0683   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.2365    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.8923   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.2427   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.8557   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.3296    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.1162   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.4330    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -1.2816    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    0.6044   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -1.1682   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -0.4736   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    1.7629    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.6464    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    1.8061    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    0.0587    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    1.7051   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -2.0348    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -1.4085    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -2.2131    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    1.5405    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.6326    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.5065    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.8832    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.8095    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -1.7223   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -0.5311    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678   -0.4565   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    1.1352   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.451 -11.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.451 -13.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.785 -14.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.785 -15.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.451 -16.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.118 -15.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.118 -14.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.555 -16.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.325 -15.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.119 -13.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.453 -14.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.786 -13.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.120 -14.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.454 -13.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.787 -14.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.121 -13.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.121 -11.750   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.455 -14.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.788 -13.290   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.122 -14.060   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      23.786 -11.750   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8    9                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0011618
HETATM    1  C1  UNL     1      -3.621   0.225  -2.924  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.165   0.086  -1.527  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.345  -0.042  -0.495  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.910  -0.032  -0.840  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.917  -0.136  -0.004  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.485  -0.112  -0.483  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.753   0.041  -1.914  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.449  -0.222   0.387  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.882  -0.219   0.093  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.793  -0.333   1.015  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.245  -0.331   0.724  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.443  -0.325  -0.768  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.892   0.819   1.428  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.363   0.960   1.238  1.00  0.00           C  
HETATM   15  O1  UNL     1       7.794   1.150  -0.048  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.726  -0.199   0.911  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.177  -1.526   1.404  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.156   0.890   1.789  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.220  -0.186   1.137  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.977  -0.638  -0.081  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.625   0.109  -1.303  1.00  0.00           C  
HETATM   22  H1  UNL     1      -2.990  -0.639  -3.211  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.000   1.135  -2.926  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.457   0.258  -3.631  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.606   0.068  -1.899  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.114  -0.237   1.060  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.161   0.892  -2.365  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.784   0.243  -2.200  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.342  -0.856  -2.475  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.187  -0.330   1.456  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.178  -0.116  -0.930  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.431  -0.433   2.051  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.701  -1.282   1.112  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.042   0.604  -1.180  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.834  -1.168  -1.177  1.00  0.00           H  
HETATM   36  H15 UNL     1       6.516  -0.474  -1.034  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.336   1.763   1.211  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.728   0.646   2.527  1.00  0.00           H  
HETATM   39  H18 UNL     1       7.680   1.806   1.918  1.00  0.00           H  
HETATM   40  H19 UNL     1       7.871   0.059   1.638  1.00  0.00           H  
HETATM   41  H20 UNL     1       8.624   1.705  -0.040  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.540  -2.035   0.654  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.672  -1.409   2.361  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.079  -2.213   1.508  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.987   1.541   2.210  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.539   1.633   1.218  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.647   0.506   2.694  1.00  0.00           H  
HETATM   48  H27 UNL     1      -5.462  -0.883   1.960  1.00  0.00           H  
HETATM   49  H28 UNL     1      -5.599   0.810   1.430  1.00  0.00           H  
HETATM   50  H29 UNL     1      -5.803  -1.722  -0.251  1.00  0.00           H  
HETATM   51  H30 UNL     1      -7.065  -0.531   0.107  1.00  0.00           H  
HETATM   52  H31 UNL     1      -6.068  -0.457  -2.178  1.00  0.00           H  
HETATM   53  H32 UNL     1      -6.045   1.135  -1.358  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   16
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    8    8
CONECT    7   27   28   29
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   13   33
CONECT   12   34   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   41
CONECT   16   17   18   19
CONECT   17   42   43   44
CONECT   18   45   46   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   52   53
END

HMDB0011618
     RDKit          3D
All-trans-13,14-dihydroretinol
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.6209    0.2247   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    0.0858   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.0417   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.0319   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.1359   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.1119   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0410   -1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -0.2222    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.2192    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.3327    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.3311    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.3253   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    0.8191    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    0.9604    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    1.1504   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -0.1989    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.5260    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.8897    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -0.1863    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.6379   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    0.1086   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.6390   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.1354   -2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    0.2577   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.0683   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.2365    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.8923   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.2427   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.8557   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.3296    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.1162   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.4330    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -1.2816    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    0.6044   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -1.1682   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -0.4736   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    1.7629    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.6464    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    1.8061    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    0.0587    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    1.7051   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -2.0348    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -1.4085    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -2.2131    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    1.5405    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.6326    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.5065    2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.8832    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.8095    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -1.7223   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -0.5311    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678   -0.4565   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    1.1352   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13,14-Dihydroretinol	ChEBI
13,14-Dihydro-all-trans-retinol	HMDB
13,14-Dihydro-retinol	HMDB

Chemical Formula

C₂₀H₃₂O

Average Molecular Weight

288.4675

Monoisotopic Molecular Weight

288.245315646

IUPAC Name

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trien-1-ol

Traditional Name

13,14-dihydroretinol

CAS Registry Number

115797-14-3

SMILES

CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+

InChI Key

OVBOQVAIYMSUDT-HRYGCDPOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

Retinoid skeleton
Diterpenoid
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

retinol (CHEBI:52075 )
Retinoids (C15492 )
Retinoids (LMPR01090047 )

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.0063 g/L	ALOGPS
logP	6.11	ALOGPS
logP	4.94	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	17.21	ChemAxon
pKa (Strongest Basic)	-1.8	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	6	ChemAxon
Refractivity	97.23 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.377	31661259
DarkChem	[M-H]-	173.071	31661259
DeepCCS	[M+H]+	179.149	30932474
DeepCCS	[M-H]-	176.791	30932474
DeepCCS	[M-2H]-	209.677	30932474
DeepCCS	[M+Na]+	185.243	30932474
AllCCS	[M+H]+	175.8	32859911
AllCCS	[M+H-H2O]+	172.7	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	183.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.49 minutes	32390414
Predicted by Siyang on May 30, 2022	24.6354 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3226.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	767.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	279.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	445.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1037.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	910.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2087.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	688.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1757.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	821.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	520.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	454.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	702.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
All-trans-13,14-dihydroretinol	CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3041.8	Standard polar	33892256
All-trans-13,14-dihydroretinol	CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	2314.8	Standard non polar	33892256
All-trans-13,14-dihydroretinol	CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	2330.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
All-trans-13,14-dihydroretinol,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)CCO[Si](C)(C)C)C(C)(C)CCC1	2431.9	Semi standard non polar	33892256
All-trans-13,14-dihydroretinol,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)CCO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	2657.1	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 - All-trans-13,14-dihydroretinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3290000000-50a2d27c4e5b3092828a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - All-trans-13,14-dihydroretinol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-7259000000-c043fe3a5e5f48c88c48	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - All-trans-13,14-dihydroretinol 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 - All-trans-13,14-dihydroretinol 10V, Positive-QTOF	splash10-0079-1590000000-305f5c3efcc6bbc100d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 20V, Positive-QTOF	splash10-00s9-4920000000-6a12f345df3ddb86a595	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 40V, Positive-QTOF	splash10-067r-9710000000-f39cf90bb1534db3c158	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 10V, Negative-QTOF	splash10-000i-0090000000-f8ae4eefdd8e0d6c6a3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 20V, Negative-QTOF	splash10-0a4r-0090000000-fa8cc05c3e7e51ea73cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 40V, Negative-QTOF	splash10-006x-4690000000-a18e2c16a607dab729c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 10V, Negative-QTOF	splash10-000i-0090000000-3ebe1a43ea8596a21475	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 20V, Negative-QTOF	splash10-0a4r-0190000000-d4dde516c54806fe814d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 40V, Negative-QTOF	splash10-0gbc-2950000000-74b22df066dc0c5110ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 10V, Positive-QTOF	splash10-00dr-1950000000-b7be8f013d56482c890c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 20V, Positive-QTOF	splash10-0079-2910000000-343b05ba0dc7811743a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - All-trans-13,14-dihydroretinol 40V, Positive-QTOF	splash10-01bc-7900000000-5cefb7639e63f6cfeb5a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Retinol Metabolism
Vitamin A Deficiency		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028323

KNApSAcK ID

Not Available

Chemspider ID

394057

KEGG Compound ID

C15492

BioCyc ID

CPD-7247

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

446798

PDB ID

Not Available

ChEBI ID

52075

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. All-trans-retinol 13,14-reductase

General function:: Involved in electron carrier activity
Specific function:: Retinol saturase carrying out the saturation of the 13-14 double bond of all-trans-retinol to produce all-trans-13,14-dihydroretinol. Has activity toward all-trans-retinol as substrate. Does not use all-trans-retinoic acid nor 9-cis, 11-cis or 13-cis-retinol isomers as substrates. May play a role in the metabolism of vitamin A (By similarity).
Gene Name:: RETSAT
Uniprot ID:: Q6NUM9
Molecular weight:: 66818.935

Reactions

All-trans-13,14-dihydroretinol + acceptor → Vitamin A + reduced acceptor	details
All-trans-13,14-dihydroretinol + Acceptor → Vitamin A + Reduced acceptor	details

Showing metabocard for All-trans-13,14-dihydroretinol (HMDB0011618)

MOL for HMDB0011618 (All-trans-13,14-dihydroretinol)

3D MOL for HMDB0011618 (All-trans-13,14-dihydroretinol)

3D SDF for HMDB0011618 (All-trans-13,14-dihydroretinol)

3D-SDF for HMDB0011618 (All-trans-13,14-dihydroretinol)

PDB for HMDB0011618 (All-trans-13,14-dihydroretinol)

3D PDB for HMDB0011618 (All-trans-13,14-dihydroretinol)

SMILES for HMDB0011618 (All-trans-13,14-dihydroretinol)

INCHI for HMDB0011618 (All-trans-13,14-dihydroretinol)

Structure for HMDB0011618 (All-trans-13,14-dihydroretinol)

3D Structure for HMDB0011618 (All-trans-13,14-dihydroretinol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions