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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:55:23 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060112

Secondary Accession Numbers

HMDB60112

Metabolite Identification

Common Name

4-Hydroxy-all-trans-retinyl acetate

Description

4-Hydroxy-all-trans-retinyl acetate 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. 4-Hydroxy-all-trans-retinyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0060112
     RDKit          3D
4-Hydroxy-all-trans-retinyl acetate
 57 57  0  0  0  0  0  0  0  0999 V2000
    9.6600    0.6319   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499    0.3864   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975    0.2778   -2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    0.2889   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.0647   -2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -0.0364   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.0408   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.2665   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -0.0503   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.0166   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.0933   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.0124    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.1817    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.1154    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -0.0371    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.1195    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -0.0105    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.1879    3.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220   -0.0572    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841    1.1574    2.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -0.6696    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.4122   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -0.3104   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    0.7987   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.6283   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    0.8446    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754    1.4256   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -0.3058   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439   -0.8104   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785    0.9359   -3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.2182   -3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -0.0279    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.4495    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    1.3201    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.1938   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.1582    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -0.2333   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    0.2726    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.1328    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -0.6143    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.2731   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.1073    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.6806    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.1576    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.2528    4.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -0.7446    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    1.6535    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -0.2745    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -1.7876    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -1.1453   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    0.5715   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    1.3180   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.5024   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.3760   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -2.3764   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.5420   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -2.0985   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv0541 05091313552D          

 25 25  0  0  0  0            999 V2000
   -2.1434    2.0625    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -4.2868    7.4250    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   -0.4125    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
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-16(8-7-9-17(2)13-15-25-19(4)23)10-11-20-18(3)21(24)12-14-22(20,5)6/h7-11,13,21,24H,12,14-15H2,1-6H3/b9-7+,11-10+,16-8+,17-13+

> <INCHI_KEY>
ULTPFVHSYYJYAE-BRMLSVPOSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83368773342021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-yl acetate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
3.9044075163333343

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.183567392005994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4063065271805573

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
108.59039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060112
     RDKit          3D
4-Hydroxy-all-trans-retinyl acetate
 57 57  0  0  0  0  0  0  0  0999 V2000
    9.6600    0.6319   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499    0.3864   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975    0.2778   -2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    0.2889   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.0647   -2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -0.0364   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.0408   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.2665   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -0.0503   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.0166   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.0933   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.0124    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.1817    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.1154    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -0.0371    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.1195    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -0.0105    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.1879    3.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220   -0.0572    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841    1.1574    2.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -0.6696    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.4122   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -0.3104   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    0.7987   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.6283   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    0.8446    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754    1.4256   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -0.3058   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439   -0.8104   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785    0.9359   -3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.2182   -3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -0.0279    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.4495    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    1.3201    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.1938   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.1582    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -0.2333   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    0.2726    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.1328    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -0.6143    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.2731   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.1073    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.6806    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.1576    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.2528    4.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -0.7446    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    1.6535    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -0.2745    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -1.7876    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -1.1453   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    0.5715   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    1.3180   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.5024   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.3760   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -2.3764   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.5420   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -2.0985   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   8.470   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      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   22                                                            
CONECT    6   22                                                            
CONECT    7    8    9                                                       
CONECT    8    7   16                                                       
CONECT    9    7   17                                                       
CONECT   10   11   16                                                       
CONECT   11   10   20                                                       
CONECT   12   14   21                                                       
CONECT   13   15   17                                                       
CONECT   14   12   22                                                       
CONECT   15   13   25                                                       
CONECT   16    1    8   10                                                  
CONECT   17    2    9   13                                                  
CONECT   18    3   20   21                                                  
CONECT   19    4   23   25                                                  
CONECT   20   11   18   22                                                  
CONECT   21   12   18   24                                                  
CONECT   22    5    6   14   20                                             
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0060112
HETATM    1  C1  UNL     1       9.660   0.632  -0.502  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.750   0.386  -1.649  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.298   0.278  -2.770  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.379   0.289  -1.450  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.573   0.065  -2.552  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.147  -0.036  -2.373  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.401   0.041  -1.308  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.074   0.267  -0.016  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.950  -0.050  -1.355  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.113   0.017  -0.361  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.682  -0.093  -0.585  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.138  -0.012   0.464  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.480   0.182   1.776  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.581  -0.115   0.188  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.447  -0.037   1.130  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.927  -0.120   0.994  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.628  -0.011   2.089  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.894   0.188   3.386  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.122  -0.057   2.179  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.684   1.157   2.516  1.00  0.00           O  
HETATM   21  C18 UNL     1      -6.730  -0.670   0.973  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.018  -0.412  -0.293  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.550  -0.310  -0.321  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.108   0.799  -1.289  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.004  -1.628  -0.874  1.00  0.00           C  
HETATM   26  H1  UNL     1       9.062   0.845   0.398  1.00  0.00           H  
HETATM   27  H2  UNL     1      10.375   1.426  -0.760  1.00  0.00           H  
HETATM   28  H3  UNL     1      10.281  -0.306  -0.394  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.944  -0.810  -3.166  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.779   0.936  -3.263  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.568  -0.218  -3.313  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.439  -0.028   0.876  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.929  -0.449   0.066  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.356   1.320   0.169  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.469  -0.194  -2.354  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.515   0.158   0.628  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.283  -0.233  -1.560  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.230   0.273   2.594  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.092   1.133   1.723  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.249  -0.614   1.997  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.927  -0.273  -0.820  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.069   0.107   2.157  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.252  -0.681   3.613  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.355   1.158   3.352  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.619   0.253   4.219  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.324  -0.745   3.044  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.972   1.654   3.030  1.00  0.00           H  
HETATM   48  H23 UNL     1      -7.798  -0.274   0.924  1.00  0.00           H  
HETATM   49  H24 UNL     1      -6.882  -1.788   1.099  1.00  0.00           H  
HETATM   50  H25 UNL     1      -6.319  -1.145  -1.111  1.00  0.00           H  
HETATM   51  H26 UNL     1      -6.426   0.572  -0.706  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.052   1.318  -1.636  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.410   1.502  -0.836  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.675   0.376  -2.205  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.846  -2.376  -0.968  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.587  -1.542  -1.886  1.00  0.00           H  
HETATM   57  H32 UNL     1      -3.274  -2.098  -0.217  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   29   30
CONECT    6    7    7   31
CONECT    7    8    9
CONECT    8   32   33   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   14
CONECT   13   38   39   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   43   44   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24   25
CONECT   24   52   53   54
CONECT   25   55   56   57
END

HMDB0060112
     RDKit          3D
4-Hydroxy-all-trans-retinyl acetate
 57 57  0  0  0  0  0  0  0  0999 V2000
    9.6600    0.6319   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499    0.3864   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975    0.2778   -2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    0.2889   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.0647   -2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -0.0364   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.0408   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.2665   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -0.0503   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.0166   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.0933   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.0124    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.1817    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.1154    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -0.0371    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.1195    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -0.0105    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.1879    3.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220   -0.0572    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841    1.1574    2.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -0.6696    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.4122   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -0.3104   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    0.7987   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.6283   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    0.8446    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754    1.4256   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -0.3058   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439   -0.8104   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785    0.9359   -3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.2182   -3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -0.0279    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.4495    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    1.3201    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.1938   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.1582    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -0.2333   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    0.2726    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.1328    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -0.6143    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.2731   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.1073    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.6806    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.1576    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.2528    4.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -0.7446    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    1.6535    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -0.2745    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -1.7876    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3187   -1.1453   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    0.5715   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    1.3180   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    1.5024   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.3760   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -2.3764   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.5420   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -2.0985   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-all-trans-retinyl acetic acid	Generator

Chemical Formula

C₂₂H₃₂O₃

Average Molecular Weight

344.4877

Monoisotopic Molecular Weight

344.23514489

IUPAC Name

(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-yl acetate

Traditional Name

(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C

InChI Identifier

InChI=1S/C22H32O3/c1-16(8-7-9-17(2)13-15-25-19(4)23)10-11-20-18(3)21(24)12-14-22(20,5)6/h7-11,13,21,24H,12,14-15H2,1-6H3/b9-7+,11-10+,16-8+,17-13+

InChI Key

ULTPFVHSYYJYAE-BRMLSVPOSA-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 ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060112)

Source

Exogenous

Exogenous (HMDB: HMDB0060112)

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
Water Solubility	0.0051 g/L	ALOGPS
logP	5.34	ALOGPS
logP	3.9	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.18	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.59 m³·mol⁻¹	ChemAxon
Polarizability	41.83 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
DarkChem	[M+H]+	187.749	31661259
DarkChem	[M-H]-	185.615	31661259
DeepCCS	[M+H]+	186.772	30932474
DeepCCS	[M-H]-	184.414	30932474
DeepCCS	[M-2H]-	218.43	30932474
DeepCCS	[M+Na]+	193.58	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	192.9	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-all-trans-retinyl acetate	CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C	3759.3	Standard polar	33892256
4-Hydroxy-all-trans-retinyl acetate	CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C	2572.8	Standard non polar	33892256
4-Hydroxy-all-trans-retinyl acetate	CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C	2765.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-all-trans-retinyl acetate,1TMS,isomer #1	CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O[Si](C)(C)C)CCC1(C)C	2807.9	Semi standard non polar	33892256
4-Hydroxy-all-trans-retinyl acetate,1TBDMS,isomer #1	CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C	3011.3	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 - 4-Hydroxy-all-trans-retinyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00nu-3094000000-639545559e951027cc74	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate GC-MS (1 TMS) - 70eV, Positive	splash10-0k96-7019300000-69a5186c6c2626b53304	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 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 - 4-Hydroxy-all-trans-retinyl acetate 10V, Positive-QTOF	splash10-004j-1569000000-30b044daf4bbe0984139	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 20V, Positive-QTOF	splash10-00kr-2961000000-a6ecbeca5fb0eb866763	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 40V, Positive-QTOF	splash10-0aou-5920000000-188b77faa01f86b68535	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 10V, Negative-QTOF	splash10-0006-5019000000-cdfeb83c029eb276add6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 20V, Negative-QTOF	splash10-0a4i-9011000000-e2eb777a9fc1a457426a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 40V, Negative-QTOF	splash10-0a4i-9020000000-e6fd5865485693abc941	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 10V, Positive-QTOF	splash10-014i-0292000000-4394e6ee4f415d2b4d20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 20V, Positive-QTOF	splash10-014i-1980000000-0807fdda901bec5bab70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 40V, Positive-QTOF	splash10-066u-2900000000-35e395180bfecbba6430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 10V, Negative-QTOF	splash10-0a4i-9001000000-8d5b3587192f16080f44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-all-trans-retinyl acetate 40V, Negative-QTOF	splash10-0a4i-9010000000-bbe22631d3f2d94756c4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769827

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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.

Showing metabocard for 4-Hydroxy-all-trans-retinyl acetate (HMDB0060112)

MOL for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

3D MOL for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

3D SDF for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

3D-SDF for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

PDB for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

3D PDB for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

SMILES for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

INCHI for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

Structure for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

3D Structure for HMDB0060112 (4-Hydroxy-all-trans-retinyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra