NP-MRD: Showing NP-Card for vitamin a acetate (NP0159075)

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Record Information

Version

2.0

Created at

2022-09-02 16:46:33 UTC

Updated at

2022-09-02 16:46:33 UTC

NP-MRD ID

NP0159075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vitamin a acetate

Description

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. vitamin a acetate is found in Nelumbo nucifera. Retinyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
    8.7877    1.3472   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206    1.0235    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481    1.9185    0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -0.2702    0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038   -0.9348    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.9595    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.3823    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    0.4323   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.6531    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -0.0681    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -0.4186    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -0.1074    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    1.1838   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    0.2344    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.6079    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.4313    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.4969    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -2.7451    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -1.4373   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180   -0.6367   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    0.3229   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    0.7507   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361    1.1002    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    1.9921   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    0.5215   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.4378   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145    2.3081   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489   -0.5701    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -2.0198    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -1.5357    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -0.0959   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    1.4807   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    0.3968   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -1.3836    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.6813   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.2790    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.4496   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    1.7400    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.5232   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.2023   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.5801    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -3.0601    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -2.5487    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -3.5237    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460   -2.5199   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596   -1.2668    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4659   -0.0982   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6483   -1.3133   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    1.2618   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -0.1183   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871    2.1379    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778    0.4607    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    1.0449    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.8657   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    2.6176   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    2.6269   -1.3170 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


  Mrv1572004061618072D          

 24 24  0  0  0  0            999 V2000
   -5.0035    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  2  0  0  0  0
  4  9  1  0  0  0  0
 17 19  1  0  0  0  0
  2  3  1  0  0  0  0
 18 20  1  0  0  0  0
  5 10  1  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
  4  5  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159075

> <DATABASE_NAME>
NP-MRD

> <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-QHLGVNSISA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.496

> <EXACT_MASS>
328.24023027

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74607120748022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,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>
vitamin A acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-16         0                                  
HETATM    1  C   UNK     0      -9.340   0.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.340  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.006  -2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.664  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.664   0.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.006   0.786   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.927   1.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.109   1.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.331  -2.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.330   0.776   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.997   0.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.662   0.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.329   0.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.661   2.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.005   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.338  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.672   0.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.005  -0.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.674   2.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.340   0.765   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.673  -0.006   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.007   0.762   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.340  -0.009   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.008   2.302   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    9    3    5                                                  
CONECT    5    6   10    4                                                  
CONECT    6    5    7    8    1                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    5   11                                                       
CONECT   11   12   10                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
all-trans-Retinol acetate	ChEBI
all-trans-Retinyl acetate	ChEBI
all-trans-Vitamin a acetate	ChEBI
O(15)-Acetylretinol	ChEBI
Retinol acetate	ChEBI
Vitamin a alcohol acetate	ChEBI
all-trans-Retinol acetic acid	Generator
all-trans-Retinyl acetic acid	Generator
all-trans-Vitamin a acetic acid	Generator
Retinol acetic acid	Generator
Vitamin a alcohol acetic acid	Generator
Retinyl acetic acid	Generator
[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetic acid	Generator
RetiNit	MeSH
Vitamin a acetate	MeSH
Dif vitamin a masivo	MeSH
Vitamin-a-saar	MeSH
Dagravit a forte	MeSH
Retinol acetate, (9,13-cis)-isomer	MeSH
Retinyl acetate	MeSH
Vitamin a dispersa	MeSH
9-cis-Retinyl acetate	MeSH
Retinol acetic acid/all-trans-retinyl acetic acid	Generator

Chemical Formula

C₂₂H₃₂O₂

Average Mass

328.4960 Da

Monoisotopic Mass

328.24023 Da

IUPAC Name

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

Traditional Name

vitamin A acetate

CAS Registry Number

Not Available

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-QHLGVNSISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nelumbo nucifera	LOTUS Database	35616633

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

acetate ester (CHEBI:32095 )
Retinoids (LMPR01090012 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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	40.75 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

External Links

HMDB ID

Not Available

DrugBank ID

DBSALT001720

Phenol Explorer Compound ID

Not Available

FoodDB 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

Retinyl acetate

METLIN ID

Not Available

PubChem Compound

638034

PDB ID

Not Available

ChEBI ID

32095

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for vitamin a acetate (NP0159075)

MOL for NP0159075 (vitamin a acetate)

3D MOL for NP0159075 (vitamin a acetate)

3D SDF for NP0159075 (vitamin a acetate)

3D-SDF for NP0159075 (vitamin a acetate)

PDB for NP0159075 (vitamin a acetate)

3D PDB for NP0159075 (vitamin a acetate)

SMILES for NP0159075 (vitamin a acetate)

INCHI for NP0159075 (vitamin a acetate)

Structure for NP0159075 (vitamin a acetate)

3D Structure for NP0159075 (vitamin a acetate)