Vitamin A Palmitate
PubChem CID: 5280531
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| Compound Synonyms | retinyl palmitate, VITAMIN A PALMITATE, 79-81-2, Retinol palmitate, Retinol, hexadecanoate, all-trans-Retinyl palmitate, Arovit, Optovit-A, Retinyl hexadecanoate, Aquapalm, Vitamin A Solubilized, Dispatabs Tabs, trans-Retinol palmitate, trans-Retinyl palmitate, Vitazyme A, Optovit A, all-trans-Retinol palmitate, Axerophthol palmitate, CCRIS 3280, Lutavit A 500 Plus, Retinol, palmitate, all-trans-, retinol-palmitate, UNII-1D1K0N0VVC, Arovit (Roche), EINECS 201-228-5, 1D1K0N0VVC, all-trans-Vitamin A palmitate, NSC-758478, Retinol, palmitate, all-trans, Aquasol A (TN), BRN 1917366, [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate, DTXSID1021241, CHEBI:17616, Retinol palmitate [JAN], All-(e)-retinol palmitate, O~15~-hexadecanoylretinol, all-trans-retinyl hexadecanoate, DTXCID101241, Retinol palmitate (6CI,7CI), Palmitic acid, ester with retinol, Vitamin a palmitate (solubilized), EC 201-228-5, NSC 758478, Retinol, palmitate, all-trans- (8CI), NCGC00095056-03, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate, (2E,4E,6E,8E)-Hexadecanoic acid 3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2, 4,6,8,tetraenyl ester, RETINYL PALMITATE (USP-RS), RETINYL PALMITATE [USP-RS], Retinyl (palmitate), MFCD00019414, CAS-79-81-2, SMR000112463, Retinyl (Vitamin A) Palmitate, retinylpalmitate, retinyl-palmitate, all-trans-RetinylPalmitate-d5(Major), Retinol, all-trans-, palmitate, Vitamin A palmitate, Retinol palmitate, 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate, palmitate-1-14c, Retinol Hexadecanoate, Retinyl palmitic acid, Vitamin- A palmitate, Retinol-15-3H, Retinyl hexadecanoic acid, Spectrum5_001201, bmse000501, O(15)-hexadecanoylretinol, Retinol palmitate (JP18), CHEMBL1675, SCHEMBL41649, MLS001332437, MLS001332438, Retinyl-10,11-14C2, SPECTRUM1503604, CHEBI:15040, HMS500M11, RETINYL PALMITATE [VANDF], VITAMIN A PALMITATE [MI], HMS1922E10, HMS2093G13, HMS2268C06, Pharmakon1600-01503604, RETINOL PALMITATE [WHO-DD], HY-B1384, VAE 16:0, VITAMIN A PALMITATE [VANDF], Tox21_113452, Tox21_303008, CCG-39342, LMPR01090013, NSC758478, s4126, retinol, O~15~-(1-oxohexadecyl)-, AKOS015918435, FV29799, Vitamin A palmitate, 1.7 M.I.U./g, IDI1_000249, NCGC00095056-01, NCGC00095056-02, NCGC00256427-01, (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl palmitate, AC-20001, MS-29721, VITAMIN A PALMITATE [ORANGE BOOK], SBI-0051830.P002, ALL-(E)-RETINOL PALMITATE [WHO-IP], CS-0013116, NS00005806, C02588, C76552, D00164, AB00052360_04, SR-05000001910, VITAMIN A (AS PALMITATE & BETA CAROTENE), VITAMIN A PALMITATE (SOLUBILIZED) [VANDF], Q7316807, SR-05000001910-1, BRD-K80595380-001-07-2, BRD-K80595380-001-09-8, Retinyl palmitate (Vitamin A palmitate, Retinol palmitate), Retinyl palmitate, potency: >=1,700,000 USP units per g, VITAMIN A (AS PALMITATE & BETA CAROTENE) [VANDF], Retinyl palmitate, United States Pharmacopeia (USP) Reference Standard, [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate, 3,7-Dimethyl-9-(2,6,6,-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol palmitate, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoate, (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-en-1-yl)-2,4,6,8-nonateetraen-1-yl-palmitate, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenyl palmitate, 110067-62-4, 201-228-5, Retinyl Palmitate (Vitamin A Palmitate), Pharmaceutical Secondary Standard, Certified Reference Material |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OC/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Description | Retinyl palmitate, also known as vitamin a palmitate or aquasol a, is a member of the class of compounds known as wax monoesters. Wax monoesters are waxes bearing an ester group at exactly one position. Thus, retinyl palmitate is considered to be an isoprenoid lipid molecule. Retinyl palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Retinyl palmitate can be found in a number of food items such as rocket salad (sspecies), black elderberry, common grape, and vaccinium (blueberry, cranberry, huckleberry), which makes retinyl palmitate a potential biomarker for the consumption of these food products. Retinyl palmitate can be found primarily in blood, as well as throughout most human tissues. In humans, retinyl palmitate is involved in the retinol metabolism. Retinyl palmitate is also involved in vitamin A deficiency, which is a metabolic disorder. An alternate spelling, retinol palmitate, which violates the -yl organic chemical naming convention for esters, is also frequently seen . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75907, O95237, Q58HT5, Q6E213, P51450, P00352, Q962Y6, O94782, P63092, Q9NUW8, Q9NPD5, Q9Y6L6, O95398, Q7BGE6, Q16236, P04792 |
| Iupac Name | [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT94 |
| Xlogp | 13.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H60O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYGQUTWHTHXGQB-FFHKNEKCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6944444444444444 |
| Logs | -6.726 |
| Rotatable Bond Count | 21.0 |
| State | Solid |
| Logd | 5.659 |
| Synonyms | (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoate, (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8,tetraenyl hexadecanoic acid ester, Afaxin, all-trans-Retinol palmitate, all-trans-Retinyl hexadecanoate, Alphalin, Aquasol a, Arovit, Chocola a, O(15)-Hexadecanoylretinol, Optovit-a, Retinol hexadecanoate, Retinol palmitate, Retinyl hexadecanoate, trans-Retinol palmitate, trans-Retinyl palmitate, Vitamin a palmitate, all-trans-Retinyl palmitate, (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoic acid, (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8,tetraenyl hexadecanoate ester, all-trans-Retinol palmitic acid, all-trans-Retinyl hexadecanoic acid, Retinol hexadecanoic acid, Retinol palmitic acid, Retinyl hexadecanoic acid, trans-Retinol palmitic acid, trans-Retinyl palmitic acid, Vitamin a palmitic acid, all-trans-Retinyl palmitic acid, Retinyl palmitic acid, all-trans-Vitamin a palmitate, Aquapalm, Axerophthol palmitate, Dispatabs tabs, Ester found in fish liver oils, Lutavit a 500 plus, Myvak, Myvax, Optovit a, Testavol S, Vitazyme a, retinol palmitate, vitamin a palmitate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)/C=C/C=C(C)/C=C/C(C)=C(C)C, COC(C)=O |
| Compound Name | Vitamin A Palmitate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.459 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.459 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 524.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -10.263618800000003 |
| Inchi | InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Wax monoesters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all