6-[2,2-Bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID: 429581
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| Compound Synonyms | 6-[2,2-bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid, D-Gluconic acid, 6-(bis(1-methylethyl)amino)acetate), DTXSID80864304, CHEBI:177539, (2R,3S,4R,5R)-6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid, AKOS024386986, 6-{2,2-bis[bis(methylethyl)amino]acetyloxy}-2,3,4,5-tetrahydroxyhexanoic acid, DB-017480, NS00051607, 6-O-[Bis(diisopropylamino)acetyl]hexonic acid, 6-O-{Bis[di(propan-2-yl)amino]acetyl}hexonic acid |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from apricot kernel, also said to be present in cereals etc. Said to be a vitamin of significance in, inter alia, hypertension control Pangamic acid is also known as vitamin B15, but it is not widely accepted as a vitamin for it has not been shown to be essential in the human diet, and a deficiency in consumption of pangamic acid is not known to be associated with any disease., Pangamic acid is an ester derived from gluconic acid and dimethylglycine. It was first isolated by Ernst T. Krebs from apricot kernels, and has since been identified in some foods such as pulsesand is also found in rice bran &, apricot kernels. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2,2-bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -1.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C20H40N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVSTWRHIGKXTLG-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 14.0 |
| Synonyms | 6-(Bis(bis(isopropyl)amino)acetate)-D-gluconic acid, D-Gluconic acid 6-bis(diisopropylamino)acetate, D-Gluconic acid 6-bis[bis(1-methylethyl)amino]acetate, 9CI, D-Gluconic acid, 6-(bis(1-methylethyl)amino)acetate), Dimethyl-amino-acetylgluconic acid, Gluconic acid, 6-(bis(diisopropylamino)acetate), Vitamin B15, Vitamin B15, 8CI, Pangamate, D-Gluconic acid 6-bis[bis(1-methylethyl)amino]acetate, 9ci, Vitamin b15, Vitamin b15, 8ci, 6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoate, Calgam, Calcium pangamate, Pangamic acid |
| Compound Name | 6-[2,2-Bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.5893852000000007 |
| Inchi | InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28) |
| Smiles | CC(C)N(C(C)C)C(C(=O)OCC(C(C(C(C(=O)O)O)O)O)O)N(C(C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alpha amino acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:fooddb_chem_all