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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:24:12 UTC

Update Date

2021-09-26 22:51:51 UTC

HMDB ID

HMDB0244228

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,5-Anhydro-d-mannitol

Description

1,5-anhydro-D-mannitol belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. 1,5-anhydro-D-mannitol has been detected, but not quantified in, several different foods, such as shea trees (Vitellaria paradoxa), common sages (Salvia officinalis), sweet basils (Ocimum basilicum), mustard spinaches (Brassica perviridis), and tindas (Citrullus lanatus var. fistulosus). This could make 1,5-anhydro-D-mannitol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,5-anhydro-D-mannitol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,5-anhydro-d-mannitol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,5-Anhydro-d-mannitol 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
1,5-Sorbitan	MeSH
1-Deoxy-D-glucopyranose	MeSH
1,5-Anhydroglucitol	MeSH
1-Deoxy-D-glucose	MeSH
Polygalitol	MeSH
1,5-Anhydro-D-sorbitol	MeSH
1-Deoxyglucose	MeSH
1,5-Anhydro-D-glucitol	MeSH
1,5-Anhydrosorbitol	MeSH
Aceritol	MeSH

Chemical Formula

C₆H₁₂O₅

Average Molecular Weight

164.157

Monoisotopic Molecular Weight

164.068473486

IUPAC Name

2-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2

InChI Key

MPCAJMNYNOGXPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a sugar alcohol (CPD-9446 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-2.6	ALOGPS
logP	-2.6	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.89 m³·mol⁻¹	ChemAxon
Polarizability	15.51 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]+	137.464	30932474
DeepCCS	[M-H]-	134.642	30932474
DeepCCS	[M-2H]-	171.558	30932474
DeepCCS	[M+Na]+	146.613	30932474
AllCCS	[M+H]+	137.6	32859911
AllCCS	[M+H-H2O]+	133.2	32859911
AllCCS	[M+NH4]+	141.7	32859911
AllCCS	[M+Na]+	142.9	32859911
AllCCS	[M-H]-	130.1	32859911
AllCCS	[M+Na-2H]-	131.4	32859911
AllCCS	[M+HCOO]-	132.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,5-Anhydro-d-mannitol,1TMS,isomer #3	C[Si](C)(C)OC1C(O)COC(CO)C1O	1691.8	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,1TMS,isomer #3	C[Si](C)(C)OC1C(O)COC(CO)C1O	1516.3	Standard non polar	33892256
1,5-Anhydro-d-mannitol,1TMS,isomer #3	C[Si](C)(C)OC1C(O)COC(CO)C1O	2719.1	Standard polar	33892256
1,5-Anhydro-d-mannitol,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OCC(O)C1O	1689.8	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OCC(O)C1O	1533.0	Standard non polar	33892256
1,5-Anhydro-d-mannitol,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OCC(O)C1O	2708.9	Standard polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #3	C[Si](C)(C)OCC1OCC(O)C(O)C1O[Si](C)(C)C	1699.3	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #3	C[Si](C)(C)OCC1OCC(O)C(O)C1O[Si](C)(C)C	1651.5	Standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #3	C[Si](C)(C)OCC1OCC(O)C(O)C1O[Si](C)(C)C	2221.8	Standard polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #4	C[Si](C)(C)OC1COC(CO)C(O[Si](C)(C)C)C1O	1682.8	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #4	C[Si](C)(C)OC1COC(CO)C(O[Si](C)(C)C)C1O	1640.1	Standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #4	C[Si](C)(C)OC1COC(CO)C(O[Si](C)(C)C)C1O	2271.2	Standard polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #5	C[Si](C)(C)OC1COC(CO)C(O)C1O[Si](C)(C)C	1692.2	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #5	C[Si](C)(C)OC1COC(CO)C(O)C1O[Si](C)(C)C	1637.8	Standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #5	C[Si](C)(C)OC1COC(CO)C(O)C1O[Si](C)(C)C	2266.5	Standard polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(CO)C1O[Si](C)(C)C	1675.1	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(CO)C1O[Si](C)(C)C	1632.2	Standard non polar	33892256
1,5-Anhydro-d-mannitol,2TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(CO)C1O[Si](C)(C)C	2185.8	Standard polar	33892256
1,5-Anhydro-d-mannitol,3TMS,isomer #3	C[Si](C)(C)OCC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	1712.6	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,3TMS,isomer #3	C[Si](C)(C)OCC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	1765.3	Standard non polar	33892256
1,5-Anhydro-d-mannitol,3TMS,isomer #3	C[Si](C)(C)OCC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	1934.4	Standard polar	33892256
1,5-Anhydro-d-mannitol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(CO)C(O)C1O	1923.9	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(CO)C(O)C1O	1765.0	Standard non polar	33892256
1,5-Anhydro-d-mannitol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(CO)C(O)C1O	2869.0	Standard polar	33892256
1,5-Anhydro-d-mannitol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	2105.0	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	2135.9	Standard non polar	33892256
1,5-Anhydro-d-mannitol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	2423.3	Standard polar	33892256
1,5-Anhydro-d-mannitol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2116.9	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2093.3	Standard non polar	33892256
1,5-Anhydro-d-mannitol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2411.9	Standard polar	33892256
1,5-Anhydro-d-mannitol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2634.3	Semi standard non polar	33892256
1,5-Anhydro-d-mannitol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2536.7	Standard non polar	33892256
1,5-Anhydro-d-mannitol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2225.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9600000000-614246ddd5b68d2ed62d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Anhydro-d-mannitol GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 35V, Positive-QTOF	splash10-014i-0900000000-99612c0f068017afecf5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 10V, Positive-QTOF	splash10-014j-0900000000-c8a9b1625a999852f120	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 20V, Positive-QTOF	splash10-00kb-1900000000-60691e9a1518b8f9eacd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 40V, Positive-QTOF	splash10-00bi-9200000000-e9e5be081f31a0ee52fd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 10V, Negative-QTOF	splash10-03di-0900000000-c6502965757c84521bf7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 20V, Negative-QTOF	splash10-03dj-1900000000-944d7cc4495151774511	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 40V, Negative-QTOF	splash10-006x-9100000000-eea65e515404cb15787a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 10V, Positive-QTOF	splash10-016s-0900000000-11ed18d0db7491144ffd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 20V, Positive-QTOF	splash10-002b-9700000000-5e4a2cbe1835cdf91d56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 40V, Positive-QTOF	splash10-0a4m-9000000000-b6c715de68810d7109e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 10V, Negative-QTOF	splash10-03di-2900000000-20c29efaf1999d1f7f7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 20V, Negative-QTOF	splash10-0btc-9300000000-d09212a569ed1403170e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Anhydro-d-mannitol 40V, Negative-QTOF	splash10-0006-9000000000-3b59d6f226c5762f52c0	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

FDB030193

KNApSAcK ID

Not Available

Chemspider ID

190730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

219984

PDB ID

Not Available

ChEBI ID

144042

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 1,5-Anhydro-d-mannitol (HMDB0244228)

MOL for HMDB0244228 (1,5-Anhydro-d-mannitol)

3D MOL for HMDB0244228 (1,5-Anhydro-d-mannitol)

3D SDF for HMDB0244228 (1,5-Anhydro-d-mannitol)

3D-SDF for HMDB0244228 (1,5-Anhydro-d-mannitol)

PDB for HMDB0244228 (1,5-Anhydro-d-mannitol)

3D PDB for HMDB0244228 (1,5-Anhydro-d-mannitol)

SMILES for HMDB0244228 (1,5-Anhydro-d-mannitol)

INCHI for HMDB0244228 (1,5-Anhydro-d-mannitol)

Structure for HMDB0244228 (1,5-Anhydro-d-mannitol)

3D Structure for HMDB0244228 (1,5-Anhydro-d-mannitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra