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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:29:24 UTC

Update Date

2023-02-21 17:23:33 UTC

HMDB ID

HMDB0033730

Secondary Accession Numbers

HMDB33730

Metabolite Identification

Common Name

L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol

Description

L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol has been detected, but not quantified in, caraways (Carum carvi) and herbs and spices. This could make L-2-(hydroxymethyl)-1,2,3,4-butanetetrol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Hydroxymethyl)butane-1,2,3,4-tetrol	ChEBI
(+)-(3R)-Hydroxymethylbutane-1,2,3,4-tetrol	HMDB
(3R)-Hydroxymethylbutane-1,2,3,4-tetrol	HMDB

Chemical Formula

C₅H₁₂O₅

Average Molecular Weight

152.1458

Monoisotopic Molecular Weight

152.068473494

IUPAC Name

2-(hydroxymethyl)butane-1,2,3,4-tetrol

Traditional Name

apiitol

CAS Registry Number

217975-02-5

SMILES

OCC(O)C(O)(CO)CO

InChI Identifier

InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2

InChI Key

SDXWEZQDLHNYFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar alcohols

Alternative Parents

Substituents

Sugar alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetritol derivative (CHEBI:48310 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033730)
Cytoplasm (HMDB: HMDB0033730)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033730)

Source

Exogenous

Food

Food (HMDB: HMDB0033730)

Herb and spice

Spice

Caraway (FooDB: FOOD00043)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033730)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033730)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	674 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.2	ChemAxon
logS	0.65	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.66 m³·mol⁻¹	ChemAxon
Polarizability	14.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.421	31661259
DarkChem	[M-H]-	127.906	31661259
DeepCCS	[M+H]+	130.296	30932474
DeepCCS	[M-H]-	127.886	30932474
DeepCCS	[M-2H]-	164.443	30932474
DeepCCS	[M+Na]+	139.306	30932474
AllCCS	[M+H]+	133.9	32859911
AllCCS	[M+H-H2O]+	129.9	32859911
AllCCS	[M+NH4]+	137.6	32859911
AllCCS	[M+Na]+	138.6	32859911
AllCCS	[M-H]-	125.2	32859911
AllCCS	[M+Na-2H]-	127.4	32859911
AllCCS	[M+HCOO]-	129.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol	OCC(O)C(O)(CO)CO	2910.9	Standard polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol	OCC(O)C(O)(CO)CO	1741.2	Standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol	OCC(O)C(O)(CO)CO	1518.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)(CO)CO	1560.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)(CO)CO	1581.8	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TMS,isomer #3	C[Si](C)(C)OC(CO)(CO)C(O)CO	1589.0	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TMS,isomer #4	C[Si](C)(C)OCC(O)(CO)C(O)CO	1584.9	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)(CO)CO	1634.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(CO)(CO)O[Si](C)(C)C	1648.1	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)(CO)CO[Si](C)(C)C	1645.5	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TMS,isomer #4	C[Si](C)(C)OC(CO)C(CO)(CO)O[Si](C)(C)C	1632.9	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TMS,isomer #5	C[Si](C)(C)OCC(O)(CO)C(CO)O[Si](C)(C)C	1636.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TMS,isomer #6	C[Si](C)(C)OCC(CO)(O[Si](C)(C)C)C(O)CO	1656.9	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TMS,isomer #7	C[Si](C)(C)OCC(O)(CO[Si](C)(C)C)C(O)CO	1666.2	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CO)(CO)O[Si](C)(C)C	1665.8	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)(CO)CO[Si](C)(C)C	1676.3	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TMS,isomer #3	C[Si](C)(C)OCC(O)C(CO)(CO[Si](C)(C)C)O[Si](C)(C)C	1683.4	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)(CO[Si](C)(C)C)CO[Si](C)(C)C	1702.0	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TMS,isomer #5	C[Si](C)(C)OCC(CO)(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1675.4	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TMS,isomer #6	C[Si](C)(C)OCC(O)(CO[Si](C)(C)C)C(CO)O[Si](C)(C)C	1665.9	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TMS,isomer #7	C[Si](C)(C)OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)CO	1699.4	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)O[Si](C)(C)C	1675.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)CO[Si](C)(C)C	1645.1	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TMS,isomer #3	C[Si](C)(C)OCC(O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)O[Si](C)(C)C	1684.1	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TMS,isomer #4	C[Si](C)(C)OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1680.5	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)O[Si](C)(C)C	1708.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)(CO)CO	1812.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)(CO)CO	1826.2	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)(CO)C(O)CO	1824.3	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)(CO)C(O)CO	1813.9	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)(CO)CO	2098.8	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(CO)(CO)O[Si](C)(C)C(C)(C)C	2089.1	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)(CO)CO[Si](C)(C)C(C)(C)C	2087.2	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)C(CO)(CO)O[Si](C)(C)C(C)(C)C	2088.1	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)(CO)C(CO)O[Si](C)(C)C(C)(C)C	2085.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(CO)(O[Si](C)(C)C(C)(C)C)C(O)CO	2101.5	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)(CO[Si](C)(C)C(C)(C)C)C(O)CO	2111.0	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO)O[Si](C)(C)C(C)(C)C	2314.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)(CO)CO[Si](C)(C)C(C)(C)C	2313.0	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(CO)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2323.6	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2325.4	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CO)(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2317.3	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)(CO[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2319.6	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)CO	2312.4	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2542.6	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2552.1	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2555.9	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2541.7	Semi standard non polar	33892256
L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2738.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9200000000-762e4eb8ea5d80791273	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-4045900000-ac9048680526c9a4e8cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 10V, Positive-QTOF	splash10-0udu-3900000000-a122d0febf3d480da1d8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 20V, Positive-QTOF	splash10-03di-9200000000-869c68da2ee3177337cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 40V, Positive-QTOF	splash10-00b9-9200000000-3774bb9a316716acdac7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 10V, Negative-QTOF	splash10-0fe3-9500000000-6cea49749351fd37d597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 20V, Negative-QTOF	splash10-0c00-9300000000-f3aa33e4a4711e79a246	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 40V, Negative-QTOF	splash10-0abc-9000000000-6e514e0a4b31eff91f7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 10V, Positive-QTOF	splash10-00xr-9800000000-7b0d873f740e88ec192f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 20V, Positive-QTOF	splash10-004i-9100000000-7e3ed2f68af2702e3502	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 40V, Positive-QTOF	splash10-01ox-9000000000-cacc232a637010410729	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 10V, Negative-QTOF	splash10-0udi-1900000000-a2d5b7cd52e955e0fd97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 20V, Negative-QTOF	splash10-0pb9-9800000000-0702eadf13209083f033	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol 40V, Negative-QTOF	splash10-0a4l-9000000000-58420e655b93635f6c3c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011853

KNApSAcK ID

C00036346

Chemspider ID

21865515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15927667

PDB ID

Not Available

ChEBI ID

48310

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol (HMDB0033730)

MOL for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

3D MOL for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

3D SDF for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

3D-SDF for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

PDB for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

3D PDB for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

SMILES for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

INCHI for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

Structure for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

3D Structure for HMDB0033730 (L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra