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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:44:47 UTC

Update Date

2021-09-26 22:56:00 UTC

HMDB ID

HMDB0246730

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(Hydroxymethyl)piperidine-3,4-diol

Description

5-(Hydroxymethyl)piperidine-3,4-diol, also known as 4-epi-isofagomine, belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 5-(Hydroxymethyl)piperidine-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(hydroxymethyl)piperidine-3,4-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(Hydroxymethyl)piperidine-3,4-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Epi-isofagomine	HMDB
5-Hydroxymethyl-3,4-piperidinediol	HMDB
Iso-fagomine	HMDB
Isofagomine	HMDB

Chemical Formula

C₆H₁₃NO₃

Average Molecular Weight

147.174

Monoisotopic Molecular Weight

147.089543283

IUPAC Name

5-(hydroxymethyl)piperidine-3,4-diol

Traditional Name

5-(hydroxymethyl)piperidine-3,4-diol

CAS Registry Number

Not Available

SMILES

OCC1CNCC(O)C1O

InChI Identifier

InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2

InChI Key

QPYJXFZUIJOGNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
1,3-aminoalcohol
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Azacycle
Secondary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Primary alcohol
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253632)

Process

Not Available

Role

Not Available

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
logP	-1.7	ALOGPS
logP	-2.3	ChemAxon
logS	0.56	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.5 m³·mol⁻¹	ChemAxon
Polarizability	14.99 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	134.977	30932474
DeepCCS	[M-H]-	132.658	30932474
DeepCCS	[M-2H]-	169.011	30932474
DeepCCS	[M+Na]+	144.021	30932474
AllCCS	[M+H]+	132.2	32859911
AllCCS	[M+H-H2O]+	127.6	32859911
AllCCS	[M+NH4]+	136.4	32859911
AllCCS	[M+Na]+	137.6	32859911
AllCCS	[M-H]-	127.4	32859911
AllCCS	[M+Na-2H]-	129.2	32859911
AllCCS	[M+HCOO]-	131.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(Hydroxymethyl)piperidine-3,4-diol	OCC1CNCC(O)C1O	1551.4	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol	OCC1CNCC(O)C1O	1501.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(Hydroxymethyl)piperidine-3,4-diol,1TMS,isomer #3	C[Si](C)(C)OC1C(O)CNCC1CO	1589.0	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,1TMS,isomer #3	C[Si](C)(C)OC1C(O)CNCC1CO	1446.0	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,1TMS,isomer #3	C[Si](C)(C)OC1C(O)CNCC1CO	2555.4	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #2	C[Si](C)(C)OCC1CNCC(O)C1O[Si](C)(C)C	1614.0	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #2	C[Si](C)(C)OCC1CNCC(O)C1O[Si](C)(C)C	1550.1	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #2	C[Si](C)(C)OCC1CNCC(O)C1O[Si](C)(C)C	2111.0	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #4	C[Si](C)(C)OC1CNCC(CO)C1O[Si](C)(C)C	1623.5	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #4	C[Si](C)(C)OC1CNCC(CO)C1O[Si](C)(C)C	1569.7	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #4	C[Si](C)(C)OC1CNCC(CO)C1O[Si](C)(C)C	2125.6	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #6	C[Si](C)(C)OC1C(O)CN([Si](C)(C)C)CC1CO	1659.7	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #6	C[Si](C)(C)OC1C(O)CN([Si](C)(C)C)CC1CO	1612.8	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,2TMS,isomer #6	C[Si](C)(C)OC1C(O)CN([Si](C)(C)C)CC1CO	2089.4	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TMS,isomer #4	C[Si](C)(C)OC1CN([Si](C)(C)C)CC(CO)C1O[Si](C)(C)C	1689.2	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TMS,isomer #4	C[Si](C)(C)OC1CN([Si](C)(C)C)CC(CO)C1O[Si](C)(C)C	1721.3	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TMS,isomer #4	C[Si](C)(C)OC1CN([Si](C)(C)C)CC(CO)C1O[Si](C)(C)C	1916.5	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,4TMS,isomer #1	C[Si](C)(C)OCC1CN([Si](C)(C)C)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	1743.1	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,4TMS,isomer #1	C[Si](C)(C)OCC1CN([Si](C)(C)C)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	1766.1	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,4TMS,isomer #1	C[Si](C)(C)OCC1CN([Si](C)(C)C)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	1742.7	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CNCC(O)C1O	1873.0	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CNCC(O)C1O	1740.9	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CNCC(O)C1O	2729.9	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CNCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2306.2	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CNCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2364.2	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CNCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2162.5	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)CC(CO)C1O[Si](C)(C)C(C)(C)C	2347.9	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)CC(CO)C1O[Si](C)(C)C(C)(C)C	2423.2	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)CC(CO)C1O[Si](C)(C)C(C)(C)C	2288.2	Standard polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CN([Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2612.4	Semi standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CN([Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2588.5	Standard non polar	33892256
5-(Hydroxymethyl)piperidine-3,4-diol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CN([Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2237.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-017r-9700000000-5bd84237c329821abaa3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	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 - 5-(Hydroxymethyl)piperidine-3,4-diol 10V, Positive-QTOF	splash10-03ea-0900000000-00f397711cbd4bf00057	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol 20V, Positive-QTOF	splash10-0gwe-8900000000-2b3cc75ad49612c1b4ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol 40V, Positive-QTOF	splash10-052g-9100000000-fcdcf6015addffe15667	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol 10V, Negative-QTOF	splash10-0002-0900000000-e5c7421275b391d0fbed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol 20V, Negative-QTOF	splash10-06vi-7900000000-7d8695b93becd0baeca6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hydroxymethyl)piperidine-3,4-diol 40V, Negative-QTOF	splash10-0006-9200000000-1a52f9f98db155e9cd4d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3651700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4452693

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-(Hydroxymethyl)piperidine-3,4-diol (HMDB0246730)

MOL for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

3D MOL for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

3D SDF for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

3D-SDF for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

PDB for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

3D PDB for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

SMILES for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

INCHI for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

Structure for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

3D Structure for HMDB0246730 (5-(Hydroxymethyl)piperidine-3,4-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra