NP-MRD: Showing NP-Card for Vitamin A (NP0001000)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:43:42 UTC

NP-MRD ID

NP0001000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vitamin A

Description

Vitamin A (retinol) is a yellow fat-soluble, antioxidant vitamin important in vision and bone growth. It belongs to the family of chemical compounds known as retinoids. Retinol is ingested in a precursor form; animal sources (milk and eggs) contain retinyl esters, whereas plants (carrots, spinach) contain pro-vitamin A carotenoids. Hydrolysis of retinyl esters results in retinol while pro-vitamin A carotenoids can be cleaved to produce retinal. Retinal, also known as retinaldehyde, can be reversibly reduced to produce retinol or it can be irreversibly oxidized to produce retinoic acid. Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of carotenoids found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products.

Structure

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

HMDB0000305
     RDKit          3D
Vitamin A
 51 51  0  0  0  0  0  0  0  0999 V2000
   -3.5592   -2.4974   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -1.3113   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.4485   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.7661   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.0504   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.4566   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.6940   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.3254    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.0090   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    0.8100    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.6094    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -0.5182   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    1.5209    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    1.4803    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510    0.4010   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.7400    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.5617    2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    2.0075   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.8503    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    0.3804   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -1.1460   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -3.2035   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -3.0174   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.1692   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -1.6644   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.8444    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -1.6473   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.4991   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -2.0813   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    1.2108    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.8552   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    1.6783    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.1610   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265   -0.2428   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -1.1840    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    2.3796    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084    1.5121    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    2.3894   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346    0.1503    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.3620    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    1.4618    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.3357    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    2.5887   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.6450    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.7458   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.2390    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    1.9195    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    0.5286   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    0.7999   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -1.6428    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -1.5587   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

  Mrv1652303192021392D          

 21 21  0  0  0  0            999 V2000
10000.386410003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.101110002.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.815610003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.530110002.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.244410003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.959910002.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.673010003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.388410002.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.105810003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.819010002.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.673010003.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.815610003.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.954610001.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.484710002.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.959410003.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.958010003.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.243410002.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.243410001.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.958010001.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.672710001.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.672710002.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHI_KEY>
FPIPGXGPPPQFEQ-OVSJKPMPSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5403584594368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-ol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
4.694093173000001

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.435769749539965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707943115512176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.92339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-sol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000305
     RDKit          3D
Vitamin A
 51 51  0  0  0  0  0  0  0  0999 V2000
   -3.5592   -2.4974   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -1.3113   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.4485   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.7661   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.0504   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.4566   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.6940   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.3254    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.0090   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    0.8100    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.6094    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -0.5182   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    1.5209    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    1.4803    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510    0.4010   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.7400    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.5617    2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    2.0075   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.8503    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    0.3804   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -1.1460   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -3.2035   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -3.0174   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.1692   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -1.6644   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.8444    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -1.6473   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.4991   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -2.0813   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    1.2108    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.8552   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    1.6783    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.1610   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265   -0.2428   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -1.1840    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    2.3796    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084    1.5121    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    2.3894   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346    0.1503    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.3620    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    1.4618    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.3357    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    2.5887   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.6450    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.7458   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.2390    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    1.9195    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    0.5286   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    0.7999   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -1.6428    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -1.5587   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0    8667.3888672.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.7228671.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.0568672.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.3908671.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8672.7238672.491   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8674.0588671.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8675.3908672.491   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8676.7258671.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8678.0648672.491   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8679.3958671.721   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8675.3908674.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8670.0568674.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.5828668.734   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.5718670.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.7248674.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8664.7228672.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.3888671.721   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.3888670.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.7228669.411   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.0568670.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.0568671.721   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    3                                                            
CONECT   13   20                                                            
CONECT   14   20                                                            
CONECT   15   16                                                            
CONECT   16   17   21   15                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   13   14                                             
CONECT   21   16   20    1                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0000305
HETATM    1  C1  UNL     1      -3.559  -2.497  -1.423  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.057  -1.311  -0.645  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.172  -0.448  -0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.745  -0.766  -0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.732  -0.050  -0.013  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.667  -0.457  -0.338  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.893  -1.694  -1.111  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.618   0.325   0.100  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.038   0.009  -0.172  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.990   0.810   0.279  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.414   0.609   0.080  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.988  -0.518  -0.657  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.206   1.521   0.609  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.669   1.480   0.508  1.00  0.00           C  
HETATM   15  O1  UNL     1       8.151   0.401  -0.193  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.539   0.740   0.654  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.869   0.562   2.016  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.035   2.007  -0.026  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.016   0.850   0.813  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.732   0.380  -0.399  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.537  -1.146  -0.492  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.016  -3.204  -0.789  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.442  -3.017  -1.836  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.962  -2.169  -2.298  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.480  -1.664  -0.994  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.909   0.844   0.550  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.451  -1.647  -2.129  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.287  -2.499  -0.585  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.901  -2.081  -1.125  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.369   1.211   0.665  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.321  -0.855  -0.731  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.622   1.678   0.842  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.140  -1.161  -1.039  1.00  0.00           H  
HETATM   34  H13 UNL     1       6.527  -0.243  -1.591  1.00  0.00           H  
HETATM   35  H14 UNL     1       6.573  -1.184   0.017  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.754   2.380   1.170  1.00  0.00           H  
HETATM   37  H16 UNL     1       8.108   1.512   1.539  1.00  0.00           H  
HETATM   38  H17 UNL     1       8.005   2.389  -0.072  1.00  0.00           H  
HETATM   39  H18 UNL     1       9.035   0.150   0.209  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.701   0.362   2.764  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.316   1.462   2.319  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.234  -0.336   2.075  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.940   2.589  -0.360  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.440   2.645   0.649  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.487   1.746  -0.955  1.00  0.00           H  
HETATM   46  H25 UNL     1      -5.366   0.239   1.681  1.00  0.00           H  
HETATM   47  H26 UNL     1      -5.321   1.919   0.984  1.00  0.00           H  
HETATM   48  H27 UNL     1      -6.839   0.529  -0.293  1.00  0.00           H  
HETATM   49  H28 UNL     1      -5.346   0.800  -1.332  1.00  0.00           H  
HETATM   50  H29 UNL     1      -5.926  -1.643   0.404  1.00  0.00           H  
HETATM   51  H30 UNL     1      -6.011  -1.559  -1.388  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   16
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    8    8
CONECT    7   27   28   29
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   13   13
CONECT   12   33   34   35
CONECT   13   14   36
CONECT   14   15   37   38
CONECT   15   39
CONECT   16   17   18   19
CONECT   17   40   41   42
CONECT   18   43   44   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   50   51
END

HMDB0000305
     RDKit          3D
Vitamin A
 51 51  0  0  0  0  0  0  0  0999 V2000
   -3.5592   -2.4974   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -1.3113   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.4485   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.7661   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.0504   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.4566   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.6940   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.3254    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.0090   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    0.8100    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.6094    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -0.5182   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    1.5209    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    1.4803    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510    0.4010   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.7400    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.5617    2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    2.0075   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.8503    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    0.3804   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -1.1460   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -3.2035   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -3.0174   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -2.1692   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -1.6644   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.8444    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -1.6473   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.4991   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -2.0813   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    1.2108    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.8552   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    1.6783    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.1610   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265   -0.2428   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5732   -1.1840    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    2.3796    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084    1.5121    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    2.3894   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346    0.1503    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.3620    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    1.4618    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.3357    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    2.5887   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    2.6450    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.7458   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    0.2390    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    1.9195    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    0.5286   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    0.7999   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -1.6428    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -1.5587   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol	ChEBI
(all-e)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol	ChEBI
all-trans Retinol	ChEBI
all-trans-Retinyl alcohol	ChEBI
all-trans-Vitamin a	ChEBI
all-trans-Vitamin a alcohol	ChEBI
Alphalin	ChEBI
Aquasol a	ChEBI
Chocola a	ChEBI
Retinol	ChEBI
Retinol (vit a)	ChEBI
Retinolum	ChEBI
trans-Retinol	ChEBI
Vitamin a alcohol	ChEBI
Vitamin a1	ChEBI
Vitamin a1 alcohol	ChEBI
all-trans-Retinol	HMDB
b-Retinol	HMDB
beta-Retinol	HMDB
3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol, (all-e)-isomer	HMDB
all trans Retinol	HMDB
11-cis-Retinol	HMDB
Vitamin a	ChEBI

Chemical Formula

C₂₀H₃₀O

Average Mass

286.4516 Da

Monoisotopic Mass

286.22967 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-ol

Traditional Name

α-sol

CAS Registry Number

68-26-8

SMILES

C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

InChI Key

FPIPGXGPPPQFEQ-OVSJKPMPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Angelica sinensis	LOTUS Database	35616633
Anser anser	FooDB	FooDB
Artemia salina	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica oleracea var. italica	KNApSAcK Database	22123792
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Colocasia escultenta	Plant	KNApSAcK
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Hippophae rhamnoides	KNApSAcK Database	22123792
Homo sapiens	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Mangifera indica	KNApSAcK Database	22123792
Medicago sativa	KNApSAcK Database	22123792
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pandalus borealis	LOTUS Database	35616633
Pandanus tectorius	KNApSAcK Database	22123792
Papaver somniferum	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Sinopodophyllum hexandrum	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium cumini	KNApSAcK Database	22123792
Taxus chinensis	KNApSAcK Database	22123792

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

retinol (CHEBI:17336 )
Retinoids (C00473 )
Fat-soluble vitamins (C00473 )
Retinoids (LMPR01090000 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	61 - 63 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.67 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.68	http://www.biobyte.com/index.html

Predicted Properties

Property	Value	Source
Water Solubility	0.0076 g/L	ALOGPS
logP	6.38	ALOGPS
logP	4.69	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.44	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.92 m³·mol⁻¹	ChemAxon
Polarizability	36.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0000305

DrugBank ID

DB00162

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Retinol

METLIN ID

Not Available

PubChem Compound

445354

PDB ID

Not Available

ChEBI ID

17336

Good Scents ID

rw1131351

References

General References

Norum KR, Blomhoff R: McCollum Award Lecture, 1992: vitamin A absorption, transport, cellular uptake, and storage. Am J Clin Nutr. 1992 Oct;56(4):735-44. [PubMed:1414975 ]
Graham-Maar RC, Schall JI, Stettler N, Zemel BS, Stallings VA: Elevated vitamin A intake and serum retinol in preadolescent children with cystic fibrosis. Am J Clin Nutr. 2006 Jul;84(1):174-82. [PubMed:16825693 ]
Sorenson AW, Delhumeau C, Bernstein MS, Costanza MC, Morabia A: Impact of 'Mad Cow Disease' publicity on trends in meat and total vitamin A consumption in Geneva between 1993 and 2000. Eur J Clin Nutr. 2003 Jan;57(1):177-85. [PubMed:12548314 ]
Alberts D, Ranger-Moore J, Einspahr J, Saboda K, Bozzo P, Liu Y, Xu XC, Lotan R, Warneke J, Salasche S, Stratton S, Levine N, Goldman R, Islas M, Duckett L, Thompson D, Bartels P, Foote J: Safety and efficacy of dose-intensive oral vitamin A in subjects with sun-damaged skin. Clin Cancer Res. 2004 Mar 15;10(6):1875-80. [PubMed:15041701 ]
Wieringa FT, Dijkhuizen MA, West CE, Thurnham DI, Muhilal, Van der Meer JW: Redistribution of vitamin A after iron supplementation in Indonesian infants. Am J Clin Nutr. 2003 Mar;77(3):651-7. [PubMed:12600856 ]
Egeland GM, Berti P, Soueida R, Arbour LT, Receveur O, Kuhnlein HV: Age differences in vitamin A intake among Canadian Inuit. Can J Public Health. 2004 Nov-Dec;95(6):465-9. [PubMed:15622799 ]
Ribaya-Mercado JD, Solon FS, Fermin LS, Perfecto CS, Solon JA, Dolnikowski GG, Russell RM: Dietary vitamin A intakes of Filipino elders with adequate or low liver vitamin A concentrations as assessed by the deuterated-retinol-dilution method: implications for dietary requirements. Am J Clin Nutr. 2004 Apr;79(4):633-41. [PubMed:15051608 ]
Kieu NT, Yurie K, Hung NT, Yamamoto S, Chuyen NV: Simultaneous analysis of retinol, beta-carotene and tocopherol levels in serum of Vietnamese populations with different incomes. Asia Pac J Clin Nutr. 2002;11(2):92-7. [PubMed:12074187 ]
Torma H, Vahlquist A: Vitamin A esterification in human epidermis: a relation to keratinocyte differentiation. J Invest Dermatol. 1990 Jan;94(1):132-8. [PubMed:2295828 ]
Allen LH, Haskell M: Estimating the potential for vitamin A toxicity in women and young children. J Nutr. 2002 Sep;132(9 Suppl):2907S-2919S. [PubMed:12221269 ]
Ribaya-Mercado JD, Solomons NW, Medrano Y, Bulux J, Dolnikowski GG, Russell RM, Wallace CB: Use of the deuterated-retinol-dilution technique to monitor the vitamin A status of Nicaraguan schoolchildren 1 y after initiation of the Nicaraguan national program of sugar fortification with vitamin A. Am J Clin Nutr. 2004 Nov;80(5):1291-8. [PubMed:15531678 ]
Marquez M, Yepez CE, Sutil-Naranjo R, Rincon M: [Basic aspects and measurement of the antioxidant vitamins A and E]. Invest Clin. 2002 Sep;43(3):191-204. [PubMed:12229281 ]
Mills JP, Penniston KL, Tanumihardjo SA: Extra-hepatic vitamin A concentrations in captive Rhesus (Macaca mulatta) and Marmoset (Callithrix jacchus) monkeys fed excess vitamin A. Int J Vitam Nutr Res. 2005 Mar;75(2):126-32. [PubMed:15929633 ]
Penniston KL, Tanumihardjo SA: The acute and chronic toxic effects of vitamin A. Am J Clin Nutr. 2006 Feb;83(2):191-201. [PubMed:16469975 ]
Jumpsen JA, Brown NE, Thomson AB, Paul Man SF, Goh YK, Ma D, Clandinin MT: Fatty acids in blood and intestine following docosahexaenoic acid supplementation in adults with cystic fibrosis. J Cyst Fibros. 2006 May;5(2):77-84. Epub 2006 Feb 28. [PubMed:16507353 ]

Showing NP-Card for Vitamin A (NP0001000)

MOL for NP0001000 (Vitamin A)

3D MOL for NP0001000 (Vitamin A)

3D SDF for NP0001000 (Vitamin A)

3D-SDF for NP0001000 (Vitamin A)

PDB for NP0001000 (Vitamin A)

3D PDB for NP0001000 (Vitamin A)

SMILES for NP0001000 (Vitamin A)

INCHI for NP0001000 (Vitamin A)

Structure for NP0001000 (Vitamin A)

3D Structure for NP0001000 (Vitamin A)