ThiamineTetrahydrofurfurylDisulfide
PubChem CID: 12358373
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| Compound Synonyms | Allithiamine, ThiamineTetrahydrofurfurylDisulfide, SCHEMBL19533172, N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl]formamide, 9CI, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Description | obtained from garlic (Allium sativum). Imparts meaty flavour to foods. Has vitamin B1 activity. Investigated as a dietary supplement to enhance muscle performance in sports [DFC] Allithiamine (INN), or thiamine allyl disulfide (TAD), is a lipid-soluble form of vitamin B1 which occurs naturally in garlic. It is more bioavailable than the water-soluble form of vitamin B1, thiamine, and is the preferred form to be taken in case of a vitamin deficiency [Wikipedia]. Allithiamine is found in many foods, some of which are soft-necked garlic, wild leek, garlic, and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide |
| Nih Violation | True |
| Class | Diazines |
| Xlogp | 0.9 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Molecular Formula | C15H22N4O2S2 |
| Inchi Key | WNCAVNGLACHSRZ-SDNWHVSQSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl]formamide, 9CI, TAD, Thiamin-allyl-disulfid, Allithiamine hydrochloride, N-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl]formamide, 9ci, N-[(2E)-5-Hydroxy-3-(prop-2-en-1-yldisulphanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide, Allithiamine |
| Compound Name | ThiamineTetrahydrofurfurylDisulfide |
| Kingdom | Organic compounds |
| Exact Mass | 354.118 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.118 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11+ |
| Smiles | CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCC=C)/C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Aminopyrimidines and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all