Showing Compound D-Glycero-D-manno-heptitol (FDB012330)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:07 UTC

Update date

2019-11-26 03:06:35 UTC

Primary ID

FDB012330

Secondary Accession Numbers

FDB011883

Chemical Information

FooDB Name

D-Glycero-D-manno-heptitol

Description

D-Glycero-D-galacto-heptitol 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. D-Glycero-D-galacto-heptitol has been detected, but not quantified in, several different foods, such as avocados (Persea americana), common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make D-glycero-D-galacto-heptitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-Glycero-D-galacto-heptitol.

CAS Number

527-06-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
a-Mannoheptitol	HMDB
a-Sedoheptitol	db_source
b-Mannoheptitol	db_source
D-Glycero-D-galacto-heptitol	MeSH
D-glycero-D-gulo-Heptatole	HMDB
D-glycero-D-gulo-Heptitol	HMDB
D-glycero-D-talo-Heptitol	db_source
D-glycero-L-gulo-Heptitol	HMDB
Heptitol	HMDB
L-glycero-D-manno-Heptitol	HMDB, MeSH

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	289 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.4	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	141.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.37 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H16O7

IUPAC name

heptane-1,2,3,4,5,6,7-heptol

InChI Identifier

InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2

InChI Key

OXQKEKGBFMQTML-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

212.1977

Monoisotopic Molecular Weight

212.089602866

Classification

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
Monosaccharide
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	222 mg/mL at 14 oC	BEILSTEIN
Isoelectric point	Not Available
Mass Composition	C 39.62%; H 7.60%; O 52.78%	DFC
Melting Point	Mp 152-153°	DFC
Optical Rotation	[a]20D +2.2 (H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	D-Glycero-D-galacto-heptitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ir3-8900000000-e4d8c8b04ae346e4c3e3	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, 6 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-057i-7222389000-d193a626c9a8e27b8eb3	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_5_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_5_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_5_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_5_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, TBDMS_6_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Glycero-D-galacto-heptitol, "D-Glycero-D-galacto-heptitol,3TBDMS,#2" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0006-0900000000-7356ff64f88476ae1c36	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0006-0900000000-fc59a11393e4fac7ec0c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000y-0900000000-0b0e7d2adb4ccee3d76e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-00di-0960000000-2265873dd38653d6fa68	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-004i-0690000000-4435366b495af7b638cd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-006x-0910000000-6ec7de36d510ef5d3d7e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-002f-0900000000-fc004c6b000ae0098324	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0229-1960000000-159344bb7dee2b8403f7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0290000000-a1757f228a72615f1934	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-006x-0960000000-80087f6b4d3923bb62f4	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4890000000-396eff1142b476b0a246	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9300000000-55eea66332c25977b7ae	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9100000000-e6c4f96b69f025a58fb7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08mu-9820000000-43f4de708875fc566dcb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c0c-9400000000-ae3865006576bc85da6b	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9100000000-3cc1a82a83651599b228	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-114r-9730000000-80de7670af0f8400a374	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f4ddf9b198eefce6eab2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-24761270dc4125170dbc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ka-3930000000-ca7f58992cb2fcc5f7bf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-9100000000-8709239e4a550a34b734	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03k9-9000000000-2673f8de95d886ae8c2d	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

91934

ChEMBL ID

Not Available

KEGG Compound ID

C08255

Pubchem Compound ID

101748

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33750

CRC / DFC (Dictionary of Food Compounds) ID

HGJ43-U:HGJ43-U

EAFUS ID

Not Available

Dr. Duke ID

VOLEMITOL

BIGG ID

Not Available

KNApSAcK ID

C00001175

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Avocado	Expected but not quantified	Not Available	DUKE
Common mushroom	Expected but not quantified	Not Available	DFC CODES
Oyster mushroom	Expected but not quantified	Not Available	DFC CODES