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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:43:53 UTC

Update Date

2021-09-26 22:52:24 UTC

HMDB ID

HMDB0244583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

14(R)-Hydroxy-retro-vitamin A

Description

14(R)-Hydroxy-retro-vitamin A 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. Based on a literature review very few articles have been published on 14(R)-Hydroxy-retro-vitamin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). 14(r)-hydroxy-retro-vitamin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 14(R)-Hydroxy-retro-vitamin A 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

HMDB0244584
     RDKit          3D
14-hydroxy-4,14-retro-retinol
 52 52  0  0  0  0  0  0  0  0999 V2000
    0.6538   -0.1407    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -0.2183    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.1904   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.1843    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.1427   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -0.1323   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -0.1616    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794   -0.0682   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031   -1.1707   -1.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -0.0311   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.0213   -4.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.1666   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.0111    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.1262    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.2423    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    1.0067    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.2732    2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -0.9884    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.9449    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.1346   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.5151   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.1251   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.8904    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.7407    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.6409    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.1734   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.0998    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.1176   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.6657    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -1.1784    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.1452    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.9049   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -1.7187   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.9021   -3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.9347   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    0.9721   -4.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.2963   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    0.2676   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.5270    3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.9273    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.4306    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -0.1896    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972   -0.5755    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -2.0500    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -1.9180   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -0.8325   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    2.2185   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    1.4839   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    1.9568    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    0.7737   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -1.0324   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -0.3737   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  2 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END


  Mrv1652309102123442D          

 22 22  0  0  0  0            999 V2000
    2.1434   -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
    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
    0.0000    0.8250    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
    1.4289    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
    2.1434    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244583

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C(O)CO)=CC=C1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-15(8-6-9-17(3)19(22)14-21)11-12-18-16(2)10-7-13-20(18,4)5/h6,8-12,19,21-22H,7,13-14H2,1-5H3

> <INCHI_KEY>
PCRZONNRANOQPA-UHFFFAOYSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.97301309196436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
3.6191895659999993

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.603351134801976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.774423326532343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.957876328855715

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.2849

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244584
     RDKit          3D
14-hydroxy-4,14-retro-retinol
 52 52  0  0  0  0  0  0  0  0999 V2000
    0.6538   -0.1407    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -0.2183    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.1904   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.1843    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.1427   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -0.1323   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -0.1616    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794   -0.0682   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031   -1.1707   -1.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -0.0311   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.0213   -4.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.1666   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.0111    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.1262    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.2423    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    1.0067    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.2732    2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -0.9884    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.9449    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.1346   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.5151   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.1251   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.8904    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.7407    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.6409    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.1734   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.0998    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.1176   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.6657    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -1.1784    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.1452    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.9049   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -1.7187   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.9021   -3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.9347   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    0.9721   -4.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.2963   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    0.2676   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.5270    3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.9273    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.4306    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -0.1896    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972   -0.5755    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -2.0500    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -1.9180   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -0.8325   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    2.2185   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    1.4839   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    1.9568    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    0.7737   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -1.0324   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -0.3737   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  2 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   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   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21   22                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0244583
HETATM    1  C1  UNL     1       0.238   1.818   0.129  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.299   0.383  -0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.536  -0.296  -0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.683   0.333  -0.402  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.932  -0.403  -0.670  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.067   0.236  -0.669  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.089   1.697  -0.398  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.333  -0.510  -0.934  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.029  -1.832  -1.153  1.00  0.00           O  
HETATM   10  C9  UNL     1       7.250  -0.434   0.259  1.00  0.00           C  
HETATM   11  O2  UNL     1       7.611   0.870   0.546  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.852  -0.315  -0.157  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.110   0.323   0.094  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.293  -0.250   0.100  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.449  -1.654  -0.167  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.776  -2.298  -1.332  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.226  -2.341   0.653  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.851  -1.588   1.756  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.404  -0.262   1.312  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.534   0.543   0.423  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.140   1.853   1.104  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.196   0.957  -0.872  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.484   2.336  -0.584  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.237   2.038   1.129  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.144   2.395   0.075  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.585  -1.371  -0.609  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.735   1.387  -0.207  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.903  -1.474  -0.868  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.741   1.895   0.618  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.067   2.171  -0.576  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.361   2.153  -1.126  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.790  -0.096  -1.854  1.00  0.00           H  
HETATM   33  H11 UNL     1       6.142  -2.387  -0.330  1.00  0.00           H  
HETATM   34  H12 UNL     1       6.631  -0.788   1.136  1.00  0.00           H  
HETATM   35  H13 UNL     1       8.134  -1.093   0.155  1.00  0.00           H  
HETATM   36  H14 UNL     1       8.573   1.023   0.347  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.801  -1.360  -0.340  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.058   1.413   0.298  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.161  -3.142  -1.014  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.647  -2.783  -1.894  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.359  -1.609  -2.055  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.396  -3.379   0.529  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.058  -1.421   2.539  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.649  -2.162   2.224  1.00  0.00           H  
HETATM   45  H23 UNL     1      -5.619   0.320   2.251  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.425  -0.413   0.854  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.729   2.573   0.373  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.361   1.603   1.850  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.005   2.273   1.646  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.790   1.888  -0.761  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.865   0.128  -1.247  1.00  0.00           H  
HETATM   52  H30 UNL     1      -4.397   1.054  -1.635  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   12   12
CONECT    3    4    4   26
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7    8
CONECT    7   29   30   31
CONECT    8    9   10   32
CONECT    9   33
CONECT   10   11   34   35
CONECT   11   36
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   20
CONECT   15   16   17   17
CONECT   16   39   40   41
CONECT   17   18   42
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   21   22
CONECT   21   47   48   49
CONECT   22   50   51   52
END

HMDB0244584
     RDKit          3D
14-hydroxy-4,14-retro-retinol
 52 52  0  0  0  0  0  0  0  0999 V2000
    0.6538   -0.1407    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -0.2183    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.1904   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.1843    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.1427   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -0.1323   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -0.1616    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794   -0.0682   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031   -1.1707   -1.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -0.0311   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.0213   -4.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.1666   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.0111    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.1262    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.2423    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    1.0067    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.2732    2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -0.9884    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.9449    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.1346   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.5151   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.1251   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.8904    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.7407    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.6409    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.1734   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.0998    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.1176   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.6657    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -1.1784    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.1452    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.9049   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -1.7187   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.9021   -3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.9347   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    0.9721   -4.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.2963   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    0.2676   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.5270    3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.9273    3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.4306    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -0.1896    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972   -0.5755    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -2.0500    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -1.9180   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -0.8325   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575    2.2185   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    1.4839   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    1.9568    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    0.7737   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -1.0324   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -0.3737   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  2 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.458

Monoisotopic Molecular Weight

302.224580206

IUPAC Name

3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol

Traditional Name

3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C(O)CO)=CC=C1C(C)=CCCC1(C)C

InChI Identifier

InChI=1S/C20H30O2/c1-15(8-6-9-17(3)19(22)14-21)11-12-18-16(2)10-7-13-20(18,4)5/h6,8-12,19,21-22H,7,13-14H2,1-5H3

InChI Key

PCRZONNRANOQPA-UHFFFAOYSA-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
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.13	ALOGPS
logP	3.62	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.28 m³·mol⁻¹	ChemAxon
Polarizability	36.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.223	30932474
DeepCCS	[M-H]-	176.865	30932474
DeepCCS	[M-2H]-	209.751	30932474
DeepCCS	[M+Na]+	185.316	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.3044 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
14(R)-Hydroxy-retro-vitamin A,1TMS,isomer #1	CC(C=CC=C(C)C(CO)O[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2630.5	Semi standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TMS,isomer #1	CC(C=CC=C(C)C(CO)O[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2558.6	Standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TMS,isomer #1	CC(C=CC=C(C)C(CO)O[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2851.4	Standard polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TMS,isomer #2	CC(C=CC=C(C)C(O)CO[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2605.5	Semi standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TMS,isomer #2	CC(C=CC=C(C)C(O)CO[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2642.2	Standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TMS,isomer #2	CC(C=CC=C(C)C(O)CO[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2894.1	Standard polar	33892256
14(R)-Hydroxy-retro-vitamin A,2TMS,isomer #1	CC(C=CC=C(C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2623.2	Semi standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,2TMS,isomer #1	CC(C=CC=C(C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2639.8	Standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,2TMS,isomer #1	CC(C=CC=C(C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1C(C)=CCCC1(C)C	2766.1	Standard polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TBDMS,isomer #1	CC(C=CC=C(C)C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	2863.4	Semi standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TBDMS,isomer #1	CC(C=CC=C(C)C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	2796.6	Standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TBDMS,isomer #1	CC(C=CC=C(C)C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	2976.9	Standard polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TBDMS,isomer #2	CC(C=CC=C(C)C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	2826.3	Semi standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TBDMS,isomer #2	CC(C=CC=C(C)C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	2853.0	Standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,1TBDMS,isomer #2	CC(C=CC=C(C)C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	3019.1	Standard polar	33892256
14(R)-Hydroxy-retro-vitamin A,2TBDMS,isomer #1	CC(C=CC=C(C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	3076.3	Semi standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,2TBDMS,isomer #1	CC(C=CC=C(C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	3109.4	Standard non polar	33892256
14(R)-Hydroxy-retro-vitamin A,2TBDMS,isomer #1	CC(C=CC=C(C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1C(C)=CCCC1(C)C	2975.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 14(R)-Hydroxy-retro-vitamin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-3090000000-02837329be474b4ca97d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14(R)-Hydroxy-retro-vitamin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14(R)-Hydroxy-retro-vitamin A 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 - 14(R)-Hydroxy-retro-vitamin A 10V, Positive-QTOF	splash10-014i-1951000000-031d7f29251f10c67a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14(R)-Hydroxy-retro-vitamin A 20V, Positive-QTOF	splash10-01bc-3940000000-094d8e1d52aaad7ac62d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14(R)-Hydroxy-retro-vitamin A 40V, Positive-QTOF	splash10-00r7-7900000000-02435b8bbd8ca91e100d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14(R)-Hydroxy-retro-vitamin A 10V, Negative-QTOF	splash10-0ue9-0299000000-9313a57a5283ea31b4f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14(R)-Hydroxy-retro-vitamin A 20V, Negative-QTOF	splash10-0v4l-0390000000-819975389a1a8ba40bbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14(R)-Hydroxy-retro-vitamin A 40V, Negative-QTOF	splash10-0a4i-1920000000-d98dc7e028154a1d7acf	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

21233175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081897

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 14(R)-Hydroxy-retro-vitamin A (HMDB0244583)

MOL for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

3D MOL for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

3D SDF for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

3D-SDF for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

PDB for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

3D PDB for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

SMILES for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

INCHI for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

Structure for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

3D Structure for HMDB0244583 (14(R)-Hydroxy-retro-vitamin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra