vitamine B1
PubChem CID
135418510
Structure
Molecular Formula
Synonyms
- vitamine B1
- 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4- methylthiazolium chloride monohydrochloride'
Molecular Weight
337.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Component Compounds
Dates
- Create:2019-01-15
- Modify:2025-01-18
See also: Thiamine Hydrochloride (preferred); Thiamine (has active moiety); Thiamine ION (has active moiety) ... View More ...
Chemical Structure Depiction
3D Conformer of Parent
COD Number
Associated Article
Te, Ruth L.; Griesser, Ulrich J.; Morris, Kenneth R.; Byrn, Stephen R.; Stowell, Joseph G.. X-ray Diffraction and Solid-State NMR Investigation of the Single-Crystal to Single-Crystal Dehydration of Thiamine Hydrochloride Monohydrate. Crystal Growth & Design 2003;3(6):997-. DOI: 10.1021/cg0340749
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
7.0994 Å
b
19.808 Å
c
11.6378 Å
α
90.00 °
β
101.529 °
γ
90.00 °
Z
4
Z'
1
Component
1 x OCCc1sc[n+](c1C)Cc1c[nH+]c(nc1N)C (Thiamine(2+))
Component
2 x [Cl-] (Chloride ion)
2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dichloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
DPJRMOMPQZCRJU-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCO.[Cl-].[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H18Cl2N4OS
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
337.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
336.0578378 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
336.0578378 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
105 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
268
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Spectra ID
Instrument Type
JEOL
Frequency
400 MHz
Solvent
DMSO-d6
Shifts [ppm]:Intensity
5.67:443.00, 3.67:166.00, 3.42:170.00, 3.64:188.00, 5.64:27.00, 2.54:979.00, 3.08:284.00, 2.58:1000.00, 5.64:33.00, 8.39:312.00, 5.64:26.00, 5.64:30.00, 9.28:114.00, 3.66:302.00, 3.09:169.00, 5.64:29.00, 3.07:128.00, 3.06:161.00, 10.01:350.00
Spectra ID
Frequency
50.18 MHz
Solvent
D2O
Shifts [ppm]:Intensity
30.26:959.00, 50.97:844.00, 154.70:39.00, 22.22:911.00, 164.66:418.00, 107.06:455.00, 12.09:938.00, 61.28:1000.00, 156.02:36.00, 146.48:828.00, 143.81:497.00, 163.95:306.00, 155.60:81.00, 155.36:44.00, 137.48:567.00
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Thiamine Hydrochloride (preferred)
- Thiamine (has active moiety)
- Thiamine ION (has active moiety)
- Cyanocobalamin; pyridoxine hydrochloride; thiamine hydrochloride (component of)
- Folic acid; methylcobalamin; pyridoxine hydrochloride; riboflavin; thiamine hydrochloride (component of)
- Ascorbic acid; biotin; cyanocobalamin; dexpanthenol; ergocalciferol; folic acid; niacinamide; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A; vitamin E (component of)
- Ascorbic acid; biotin; cyanocobalamin; dexpanthenol; ergocalciferol; folic acid; niacinamide; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A; vitamin E; vitamin K (component of)
- Ascorbic acid; biotin; cyanocobalamin; dexpanthenol; ergocalciferol; folic acid; niacinamide; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A palmitate; vitamin E (component of)
- Ascorbic acid; biotin; cyanocobalamin; dexpanthenol; ergocalciferol; folic acid; niacinamide; phytonadione; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A; vitamin E (component of)
- alpha-Tocopherol acetate; ascorbic acid; biotin; cholecalciferol; cyanocobalamin; dexpanthenol; folic acid; niacinamide; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A palmitate; vitamin K (component of)
- Ammonium bromide; fucus vesiculosus; graphite; niacinamide; oyster shell calcium carbonate, crude; pyridoxine hydrochloride; riboflavin; sodium sulfate; spongia officinalis skeleton, roasted; thiamine hydrochloride; thyroid, bovine (component of)
- Aluminum oxide; amanita muscaria fruiting body; arsenic; cadmium; coenzyme A; conium maculatum flowering top; copper; gelsemium sempervirens root; latrodectus mactans; lead; naja naja venom; phosphorus; pyridoxine hydrochloride; riboflavin; smilax ornata root; sus scrofa adrenal gland; thiamine hydrochloride; toxicodendron pubescens leaf; zinc (component of)
- Aluminum oxide; ambergris; barium carbonate; chaste tree fruit; cicuta virosa root; conium maculatum flowering top; cupric acetate; dibasic potassium phosphate; ginkgo; helleborus niger root; lead; lycopodium clavatum spore; phosphoric acid; picric acid; selenium; semecarpus anacardium juice; silver nitrate; sus scrofa cerebrum; thiamine hydrochloride; zinc (component of)
- alpha-LIPOIC ACID; ADENOSINE CYCLIC PHOSPHATE; ANHYDROUS CITRIC ACID; AVENA SATIVA FLOWERING TOP; BOS TAURUS HYPOTHALAMUS; CAPSICUM; COD LIVER OIL; COENZYME A; COPPER; GINKGO; GLYCYRRHIZA GLABRA; IODINE; LEDUM PALUSTRE TWIG; MANGANESE ACETATE TETRAHYDRATE; NADIDE; PHOSPHORIC ACID; PICRIC ACID; RIBOFLAVIN; SELENIUM; SEPIA OFFICINALIS JUICE; SILICON DIOXIDE; SILVER; SODIUM CARBONATE; SUS SCROFA ADRENAL GLAND; THIAMINE HYDROCHLORIDE; THYROID, BOVINE; VANADIUM (component of)
- Acetic acid; adenosine triphosphate disodium; alpha lipoic acid; anhydrous citric acid; ascorbic acid; barium oxalosuccinate; beta vulgaris whole; calcium sulfide; cerous oxalate nonahydrate; cysteine; epinephrine; fumaric acid; magnesium orotate dihydrate; malic acid; manganese phosphate, dibasic; nadide; niacinamide; oxogluric acid; pantothenic acid; proteus morganii; pulsatilla pratensis whole; pyridoxine hydrochloride; riboflavin; sodium diethyl oxalacetate; sodium pyruvate; succinic acid; sulfur; thiamine hydrochloride (component of)
- Aconitic acid; adenosine triphosphate disodium; alpha lipoic acid; anhydrous citric acid; ascorbic acid; barium oxalosuccinate; calcium sulfide; cerous oxalate nonahydrate; cysteine; epinephrine; fumaric acid; magnesium orotate dihydrate; malic acid; manganese phosphate, dibasic; milk thistle; nadide; niacinamide; oxogluric acid; pantothenic acid; proteus morganii; pulsatilla pratensis whole; pyridoxine hydrochloride; riboflavin; sodium diethyl oxalacetate; sodium pyruvate; succinic acid; sulfur; thiamine hydrochloride (component of)
- Adenosine triphosphate; anacardium occidentale fruit; anemone pulsatilla; anhydrous citric acid; arsenic trioxide; aspartic acid; barium carbonate; clematis recta flowering top; corticotropin; datura stramonium; epinephrine; glutamic acid; herring sperm dna; insulin pork; lycopodium clavatum spore; mucuna pruriens seed; niacinamide; oyster shell calcium carbonate, crude; saccharomyces cerevisiae rna; serotonin; sulfur; sus scrofa parathyroid gland; sus scrofa pituitary gland; thiamine hydrochloride; thyroid, unspecified; ubidecarenone (component of)
- Adenosine triphosphate disodium; anthraquinone; ascorbic acid; aspirin; bilberry; colchicum autumnale bulb; conium maculatum flowering top; galium aparine; goldenseal; histamine dihydrochloride; hydroquinone; lactic acid, L-; magnesium gluconate; manganese phosphate, dibasic; nadide; naphthoquine; niacinamide; norepinephrine bitartrate; pantothenic acid; podophyllum; pyridoxine hydrochloride; riboflavin; salmonella enterica subsp. enterica serovar enteritidis; sodium diethyl oxalacetate; sulfur; thiamine hydrochloride; thioctic acid; ubidecarenone (component of)
- 1,4-Naphthoquinone; adenosine triphosphate disodium; ascorbic acid; aspirin; bacillus anthracis immunoserum rabbit; bilberry; colchicum autumnale bulb; conium maculatum flowering top; galium aparine; goldenseal; histamine dihydrochloride; hydroquinine; lactic acid, L-; magnesium gluconate; manganese phosphate, dibasic; nadide; niacinamide; norepinephrine; pantothenic acid; podophyllum; pyridoxine hydrochloride; riboflavin; salmonella enterica subsp. enterica serovar enteritidis; sodium diethyl oxalacetate; sulfur; thiamine hydrochloride; thioctic acid; ubidecarenone (component of)
- Acetaldehyde; adenosine triphosphate disodium; alloxan; anhydrous citric acid; ascorbic acid; barium oxalate; berberis vulgaris root bark; fumaric acid; gymnema sylvestre leaf; human breast tumor cell; insulin human; insulin pork; lactic acid, L-; lycopodium clavatum spore; momordica balsamina immature fruit; nadide; pantothenic acid; phlorizin; phosphoric acid; phosphorus; pork liver; prasterone; pyridoxine hydrochloride; riboflavin; salmonella enterica subsp. enterica serovar enteritidis; sus scrofa pancreas; syzygium cumini seed; thiamine hydrochloride; thioctic acid; trigonella foenum-graecum whole (component of)
- Acetaldehyde; adenosine triphosphate disodium; alloxan; anhydrous citric acid; ascorbic acid; barium oxalosuccinate; berberis vulgaris root bark; fumaric acid; gymnema sylvestre leaf; human breast tumor cell; insulin human; insulin pork; lactic acid, L-; lycopodium clavatum spore; momordica balsamina immature fruit; nadide; pantothenic acid; phlorizin; phosphoric acid; phosphorus; pork liver; prasterone; pyridoxine hydrochloride; riboflavin; salmonella enterica subsp. enterica serovar enteritidis; sus scrofa pancreas; syzygium cumini seed; thiamine hydrochloride; thioctic acid; trigonella foenum-graecum whole (component of)
- alpha-KETOGLUTARIC ACID; ADENOSINE CYCLIC PHOSPHATE; ADENOSINE TRIPHOSPHATE DISODIUM; ANHYDROUS CITRIC ACID; ARCTIUM LAPPA ROOT; BERBERIS VULGARIS ROOT BARK; CALCIUM SULFIDE; COENZYME A; FRANGULA PURSHIANA BARK; FUMARIC ACID; GLYCYRRHIZA GLABRA; HERRING SPERM DNA; MAGNESIUM PHOSPHATE, DIBASIC; MANGANESE ACETATE TETRAHYDRATE; NADIDE; NIACINAMIDE; PULSATILLA VULGARIS; PYRIDOXINE HYDROCHLORIDE; RIBOFLAVIN; SACCHAROMYCES CEREVISIAE RNA; SILICON DIOXIDE; SODIUM CHLORIDE; SODIUM DIETHYL OXALACETATE; SODIUM PYRUVATE; SUCCINIC ACID; SULFUR; THIAMINE HYDROCHLORIDE; THYROID, BOVINE; TRIFOLIUM PRATENSE FLOWER; ZANTHOXYLUM AMERICANUM BARK; ZINC GLUCONATE (component of)
- alpha-LIPOIC ACID; alpha-TOCOPHEROL ACETATE, DL-; ACETYLCARNITINE; ADENOSINE CYCLIC PHOSPHATE; ASCORBIC ACID; CALCIUM CARBONATE; CITRIC ACID MONOHYDRATE; COBALAMIN; COLCHICUM AUTUMNALE BULB; CONIUM MACULATUM FLOWERING TOP; CUPRIC SULFATE; FERROUS FUMARATE; FOLIC ACID; FUMARIC ACID; HERRING SPERM DNA; MAGNESIUM PHOSPHATE, TRIBASIC, PENTAHYDRATE; MANGANESE GLUCONATE; MANGANESE PHOSPHATE, DIBASIC; NIACIN; PANTOTHENIC ACID; PHOSPHORUS; PODOPHYLLUM PELTATUM ROOT; POTASSIUM ASPARTATE; PYRIDOXINE HYDROCHLORIDE; PYRUVALDEHYDE; RIBOFLAVIN; SACCHAROMYCES CEREVISIAE RNA; SELENOMETHIONINE; SODIUM DIETHYL OXALACETATE; SODIUM PYRUVATE; SUCCINIC ACID; SULFUR; THIAMINE HYDROCHLORIDE; ZINC (component of)
- Ammonium chloride; berberis vulgaris root bark; black cohosh; cinchona officinalis bark; citrullus colocynthis fruit pulp; cupric acetate; enterobacter cloacae; horse chestnut; ledum palustre twig; mercuric oxide; nadide; niacinamide; pantothenic acid; picric acid; proteus morganii; proteus vulgaris; pseudognaphalium obtusifolium; pyridoxine hydrochloride; ranunculus bulbosus; riboflavin; salmonella enterica subsp. enterica serovar enteritidis; silicon dioxide; silver; sodium diethyl oxalacetate; sulfur; sus scrofa adrenal gland; sus scrofa bone marrow; sus scrofa cartilage; sus scrofa intervertebral disc; sus scrofa umbilical cord; thiamine hydrochloride; thioctic acid; tribasic calcium phosphate (component of)
- Aesculus hippocastanum flower; alanine; aminobenzoic acid; betaine hydrochloride; biotin; borrelia burgdorferi; bromelains; candida albicans; cholecalciferol; choline hydroxide; coconut oil; copper; cranberry; cysteine; cystine; dopamine hydrochloride; fragaria vesca fruit; glutamic acid; glutamine; hippeastrum puniceum whole; ilex aquifolium flowering top; lemon juice; lithium bromide; lysine; malus domestica flower; methionine; niacinamide; oxitriptan; oxytocin; phenylalanine; potassium gluconate; pumpkin seed; racemethionine; rheum palmatum root; selenium; selenium dioxide; serine; serotonin hydrochloride; squalene; stillingia sylvatica root; sus scrofa thymus; sus scrofa thyroid; thiamine hydrochloride; ubidecarenone; zinc gluconate (component of)
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Thiamine hydrochloridehttps://commonchemistry.cas.org/detail?cas_rn=67-03-8
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/aboutThiamine hydrochloridehttps://foodb.ca/compounds/FDB008416
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingThiamine hydrochloridehttp://www.hmdb.ca/metabolites/HMDB0303167HMDB0303167_nmr_one_3958https://hmdb.ca/metabolites/HMDB0303167#spectra
- SpectraBaseTHIAMINE, MONOHYDROCHLORIDEhttps://spectrabase.com/spectrum/GalCEPUMGfQTHIAMINE, HYDROCHLORIDEhttps://spectrabase.com/spectrum/4YC1ujPJy0vTHIAMIN, HYDROCHLORIDEhttps://spectrabase.com/spectrum/4eD5ZyVYXbXThiamine HCl (Vitamin B1)https://spectrabase.com/spectrum/7wj1qjU7aYlthiamine hydrochloridehttps://spectrabase.com/spectrum/HFkTU1PFd2o3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloridehttps://spectrabase.com/spectrum/8jN6Imk2y1eThiamine hydrochloridehttps://spectrabase.com/spectrum/EorWMY4UD0q
- Wikidatathiamine hydrochloridehttps://www.wikidata.org/wiki/Q27121486
- PubChem
CONTENTS