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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:08:02 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035185

Secondary Accession Numbers

HMDB35185

Metabolite Identification

Common Name

Retinol acetate

Description

Retinol acetate, also known as dagravit a forte or retinit, 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 a small amount of articles have been published on Retinol acetate.

Structure

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

HMDB0035185
     RDKit          3D
Retinol acetate
 56 56  0  0  0  0  0  0  0  0999 V2000
    8.1897   -0.5859   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936   -1.2441   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   -1.9796   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.1146   -1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.7860   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -1.5915    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.8560   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.1737   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.7581    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.6784    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -1.1689    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.9116    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.4495    3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.2198    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.0266    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.7052    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866    0.9041    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.4520    2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.5687    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    2.4468   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    1.5191   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    1.0692   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.1663   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.1483   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.2995   -3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824    0.3359   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -0.4373   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.5485    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.8781   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -2.0889    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -0.8412   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.6014   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.4760   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -0.6556   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    0.1294    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.7831    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.9672    4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.6138    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.2265    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.1061    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.3107    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -0.6308    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.9732    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    0.8212    3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.7904    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    2.1563    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    3.2124   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119    2.8486   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    2.0493   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.6489   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.0339   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -0.3664   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.0264   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    1.9424   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    3.1068   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.3536    0.2788 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

  Mrv0541 05061308172D          

 24 24  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    4.2868    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
    2.1434    2.0625    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
    5.0013   -0.4125    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
    5.0013   -1.2375    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
    4.2868    0.0000    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
    4.2868   -2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  2  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20  4  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  2  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035185

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+

> <INCHI_KEY>
QGNJRVVDBSJHIZ-AQDFTDIISA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.4883

> <EXACT_MASS>
328.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.515645291880475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.135218583333335

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004456796498005

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
107.0749

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035185
     RDKit          3D
Retinol acetate
 56 56  0  0  0  0  0  0  0  0999 V2000
    8.1897   -0.5859   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936   -1.2441   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   -1.9796   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.1146   -1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.7860   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -1.5915    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.8560   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.1737   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.7581    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.6784    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -1.1689    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.9116    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.4495    3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.2198    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.0266    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.7052    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866    0.9041    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.4520    2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.5687    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    2.4468   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    1.5191   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    1.0692   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.1663   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.1483   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.2995   -3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824    0.3359   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -0.4373   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.5485    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.8781   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -2.0889    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -0.8412   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.6014   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.4760   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -0.6556   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    0.1294    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.7831    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.9672    4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.6138    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.2265    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.1061    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.3107    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -0.6308    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.9732    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    0.8212    3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.7904    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    2.1563    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    3.2124   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119    2.8486   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    2.0493   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.6489   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.0339   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -0.3664   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.0264   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    1.9424   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    3.1068   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.3536    0.2788 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   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  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   22                                                            
CONECT    6   22                                                            
CONECT    7    9   10                                                       
CONECT    8   11   15                                                       
CONECT    9    7   17                                                       
CONECT   10    7   18                                                       
CONECT   11    8   19                                                       
CONECT   12   13   17                                                       
CONECT   13   12   21                                                       
CONECT   14   16   18                                                       
CONECT   15    8   22                                                       
CONECT   16   14   24                                                       
CONECT   17    1    9   12                                                  
CONECT   18    2   10   14                                                  
CONECT   19    3   11   21                                                  
CONECT   20    4   23   24                                                  
CONECT   21   13   19   22                                                  
CONECT   22    5    6   15   21                                             
CONECT   23   20                                                            
CONECT   24   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0035185
HETATM    1  C1  UNL     1       8.190  -0.586  -3.061  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.694  -1.244  -1.840  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.445  -1.980  -1.162  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.397  -1.115  -1.347  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.000  -1.786  -0.167  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.634  -1.592   0.232  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.740  -0.856  -0.415  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.163  -0.174  -1.655  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.438  -0.758   0.208  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.390  -0.678   0.708  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.766  -1.169   1.905  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.490  -0.912   2.184  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.076  -1.450   3.467  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.331  -0.220   1.227  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.597   0.027   1.588  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.592   0.705   0.755  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.787   0.904   1.287  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.102   0.452   2.693  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.866   1.569   0.528  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.291   2.447  -0.572  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.473   1.519  -1.447  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.240   1.069  -0.636  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.748  -0.166  -1.403  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.208   2.148  -0.671  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.928  -1.299  -3.542  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.782   0.336  -2.874  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.404  -0.437  -3.832  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.679  -1.548   0.698  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.215  -2.878  -0.402  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.272  -2.089   1.152  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.470  -0.841  -2.478  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.934   0.601  -1.392  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.293   0.476  -2.022  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.850  -0.656  -1.050  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.755   0.129   0.210  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.357  -1.783   2.613  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.279  -1.967   4.035  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.527  -0.614   4.026  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.787  -2.227   3.144  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.014   0.106   0.277  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.914  -0.311   2.572  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.234  -0.631   2.630  1.00  0.00           H  
HETATM   43  H19 UNL     1      -6.057   0.973   3.009  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.323   0.821   3.360  1.00  0.00           H  
HETATM   45  H21 UNL     1      -6.496   0.790   0.030  1.00  0.00           H  
HETATM   46  H22 UNL     1      -6.521   2.156   1.167  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.620   3.212  -0.127  1.00  0.00           H  
HETATM   48  H24 UNL     1      -6.112   2.849  -1.155  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.095   2.049  -2.331  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.102   0.649  -1.720  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.767  -0.034  -1.861  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.495  -0.366  -2.206  1.00  0.00           H  
HETATM   53  H29 UNL     1      -2.803  -1.026  -0.697  1.00  0.00           H  
HETATM   54  H30 UNL     1      -1.425   1.942  -1.458  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.728   3.107  -0.984  1.00  0.00           H  
HETATM   56  H32 UNL     1      -1.697   2.354   0.279  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   31   32   33
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   14
CONECT   13   37   38   39
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   16   17   17   22
CONECT   17   18   19
CONECT   18   42   43   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   24
CONECT   23   51   52   53
CONECT   24   54   55   56
END

HMDB0035185
     RDKit          3D
Retinol acetate
 56 56  0  0  0  0  0  0  0  0999 V2000
    8.1897   -0.5859   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936   -1.2441   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   -1.9796   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.1146   -1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.7860   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -1.5915    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.8560   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.1737   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.7581    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.6784    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -1.1689    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.9116    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.4495    3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.2198    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.0266    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.7052    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866    0.9041    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.4520    2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.5687    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    2.4468   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    1.5191   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    1.0692   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.1663   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.1483   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.2995   -3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824    0.3359   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -0.4373   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.5485    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.8781   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -2.0889    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -0.8412   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.6014   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.4760   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -0.6556   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    0.1294    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.7831    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.9672    4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.6138    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.2265    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.1061    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.3107    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -0.6308    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.9732    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    0.8212    3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963    0.7904    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    2.1563    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    3.2124   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119    2.8486   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    2.0493   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    0.6489   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.0339   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -0.3664   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.0264   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    1.9424   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    3.1068   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.3536    0.2788 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Retinol acetic acid	Generator
Dagravit a forte	MeSH
RetiNit	MeSH
Retinol acetate, (9,13-cis)-isomer	MeSH
Retinyl acetate	MeSH
Vitamin a acetate	MeSH
Dif vitamin a masivo	MeSH
9-cis-Retinyl acetate	MeSH
Vitamin a dispersa	MeSH
Vitamin-a-saar	MeSH
all-trans-Retinyl acetate	MeSH
13-cis-Retinyl acetate	HMDB
Acetateall-trans-retinol	HMDB
Acetic acid, retinyl ester	HMDB
all-trans-Retinol acetate	HMDB
all-trans-Retinylacetate	HMDB
all-trans-Vitamin a acetate	HMDB
Crystalets	HMDB
Davitan a 650	HMDB
Myvak	HMDB
Myvax	HMDB
O(15)-Acetylretinol	HMDB
O~15~-acetyl-retinol	HMDB
O~15~-acetylretinol	HMDB
Retinol acetate (JP15)	HMDB
RETINOL acetATE (see retinoidprojects 1 and 3)	HMDB
Retinol, acetate	HMDB
Retinol, acetate, all-trans- (8ci)	HMDB
Retinol, acetate, labeled with tritium	HMDB
trans-Retinyl acetate	HMDB
trans-Vitamin a acetate	HMDB
Vitamin a acetate (tritiated)	HMDB
Vitamin a alcohol acetate	HMDB
Vitamin a ester	HMDB
Vitamin a, acetate	HMDB
Vitamin a1 acetate	HMDB
(2E,4E,6Z)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetic acid	Generator
Retinol acetate	MeSH
Zuretinol acetic acid	Generator

Chemical Formula

C₂₂H₃₂O₂

Average Molecular Weight

328.4883

Monoisotopic Molecular Weight

328.240230268

IUPAC Name

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate

Traditional Name

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate

CAS Registry Number

127-47-9

SMILES

CC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+

InChI Key

QGNJRVVDBSJHIZ-AQDFTDIISA-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035185)

Source

Endogenous

Endogenous (HMDB: HMDB0035185)

Exogenous

Food

Food (HMDB: HMDB0035185)

Exogenous (HMDB: HMDB0035185)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035185)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035185)

Lipid metabolism pathway (HMDB: HMDB0035185)

Cellular process

Cell signaling (HMDB: HMDB0035185)

Biochemical process

Lipid transport (HMDB: HMDB0035185)

Role

Biological role

Energy source (HMDB: HMDB0035185)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035185)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0035185)

Food and nutrition

Food and nutrition (HMDB: HMDB0035185)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	57 - 58 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00036 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	6.56	ALOGPS
logP	5.14	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.07 m³·mol⁻¹	ChemAxon
Polarizability	40.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	184.013	31661259
DarkChem	[M-H]-	183.021	31661259
DeepCCS	[M+H]+	184.965	30932474
DeepCCS	[M-H]-	182.607	30932474
DeepCCS	[M-2H]-	216.349	30932474
DeepCCS	[M+Na]+	191.577	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Retinol acetate	CC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3043.5	Standard polar	33892256
Retinol acetate	CC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	2474.7	Standard non polar	33892256
Retinol acetate	CC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	2598.3	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 - Retinol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0296-5093000000-8a2656ef2c077328e38f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Retinol 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 - Retinol acetate 10V, Positive-QTOF	splash10-00ou-2796000000-23d5fa3ded24cf2ce558	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 20V, Positive-QTOF	splash10-00kr-2950000000-dc56b7700cd91e30e27d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 40V, Positive-QTOF	splash10-0k9i-6920000000-2578e6a08463cf407b9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 10V, Negative-QTOF	splash10-004i-6039000000-618d8d46781b79401e66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 20V, Negative-QTOF	splash10-0a4i-9021000000-4cad6dce9bbe94145459	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 40V, Negative-QTOF	splash10-0a4i-9130000000-c8a144164e2f0c5636c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 10V, Positive-QTOF	splash10-014j-0981000000-a7412f9b0e05f4062d0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 20V, Positive-QTOF	splash10-014s-1920000000-ab62a6b9b4a492105a56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 40V, Positive-QTOF	splash10-01bc-3900000000-7697ca2ae21235413e69	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 10V, Negative-QTOF	splash10-0a4i-9001000000-89d40b95496b5ff7b4c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Retinol acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-8f334a5ed9affcdc8cee	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

DB12112

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013829

KNApSAcK ID

Not Available

Chemspider ID

8421459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Retinyl acetate

METLIN ID

Not Available

PubChem Compound

10245972

PDB ID

Not Available

ChEBI ID

32095

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1309561

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Retinol acetate (HMDB0035185)

MOL for HMDB0035185 (Retinol acetate)

3D MOL for HMDB0035185 (Retinol acetate)

3D SDF for HMDB0035185 (Retinol acetate)

3D-SDF for HMDB0035185 (Retinol acetate)

PDB for HMDB0035185 (Retinol acetate)

3D PDB for HMDB0035185 (Retinol acetate)

SMILES for HMDB0035185 (Retinol acetate)

INCHI for HMDB0035185 (Retinol acetate)

Structure for HMDB0035185 (Retinol acetate)

3D Structure for HMDB0035185 (Retinol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra