vitamin B1
PubChem CID: 6042
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| Compound Synonyms | vitamin B1, 59-43-8, Thiamine chloride, Thiamine monochloride, Aneurine, Vitaneurin, Bethiamin, Oryzanin, Tiamina, Beivon, Apatate drape, 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride, Thiacoat, Thiaminum, Betabion, thiamine(1+) chloride, Vitamin b-1, Thiaminum [INN-Latin], Tiamina [INN-Spanish], CCRIS 5823, HSDB 220, X66NSO3N35, EINECS 200-425-3, CHEBI:33283, Thiamine (INN), UNII-X66NSO3N35, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride, Oryzanine, THIAMINE [INN], Thiamine (Vit B1), 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium chloride, Thiamine, chloride, Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chloride, B-Amin, Thiamine [INN:BAN], 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride, DTXSID2023648, Thiamine hydrochloride, 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride, 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride, NSC36226, Oryzenin, MFCD00044586, Vitamin B1 (TN), Vitamin B1 ,(S), THIAMINE [HSDB], THIAMINE [MI], THIAMINE [VANDF], THIAMINE [WHO-DD], 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydrox yethyl)-4-methylthiazolium chloride, CHEMBL1588, Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride, Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride, SCHEMBL10074, VITAMIN B1 [VANDF], MLS001304099, THIAMINE [ORANGE BOOK], MSK1504, VITAMIN B1 [GREEN BOOK], HMS2233P06, HMS3372N17, HY-A0100, AKOS015960561, 1ST1504, CS-7793, AC-11683, AS-15935, SMR000718788, DB-017724, NS00099891, D08580, EN300-257540, Q27115611, Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride (1:1), Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | OCCcsc[n+]c5C))Cccncnc6N)))C.[Cl-] |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Diazines |
| Description | Oryzenin, also known as thiamin or vitamin b1, is a member of the class of compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. Oryzenin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzenin can be found in rice, which makes oryzenin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1NCC(CN2CCSC2)CN1 |
| Classyfire Subclass | Pyrimidines and pyrimidine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol, chloride |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17ClN4OS |
| Scaffold Graph Node Bond Level | c1ncc(C[n+]2ccsc2)cn1 |
| Inchi Key | MYVIATVLJGTBFV-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride, Thiamin, Thiamine, Thiamine monochloride, Thiaminum, Tiamina, Vitamin b1, oryzenin |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cN, c[n+](c)C, cnc, csc |
| Compound Name | vitamin B1 |
| Kingdom | Organic compounds |
| Exact Mass | 300.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.081 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.81 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13, /h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15), 1H/q+1, /p-1 |
| Smiles | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Thiamines |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all