Record Information
Version1.0
Creation date2010-04-08 22:10:07 UTC
Update date2019-11-26 03:06:35 UTC
Primary IDFDB012330
Secondary Accession Numbers
  • FDB011883
Chemical Information
FooDB NameD-Glycero-D-manno-heptitol
DescriptionD-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 Number527-06-0
Structure
Thumb
Synonyms
SynonymSource
a-MannoheptitolHMDB
D-glycero-D-gulo-HeptatoleHMDB
D-glycero-D-gulo-HeptitolHMDB
D-glycero-L-gulo-HeptitolHMDB
HeptitolHMDB
L-glycero-D-manno-HeptitolHMDB, MeSH
meso-glycero-gulo-HeptitolHMDB
PerseitolHMDB, MeSH
Perseitol (D)HMDB
PersitolHMDB
L-glycero-D-MannoheptitolMeSH, HMDB
Perseitol, (L-galacto)-isomerMeSH, HMDB
Perseitol,. (L-glycero-D-galacto)-isomerMeSH, HMDB
D-Glycero-D-galacto-heptitolMeSH
a-Sedoheptitoldb_source
b-Mannoheptitoldb_source
D-glycero-D-talo-Heptitoldb_source
Volemitoldb_source
Predicted Properties
PropertyValueSource
Water Solubility289 g/LALOGPS
logP-2.7ALOGPS
logP-4.4ChemAxon
logS0.13ALOGPS
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area141.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.37 m³·mol⁻¹ChemAxon
Polarizability19.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H16O7
IUPAC nameheptane-1,2,3,4,5,6,7-heptol
InChI IdentifierInChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2
InChI KeyOXQKEKGBFMQTML-UHFFFAOYSA-N
Isomeric SMILESOCC(O)C(O)C(O)C(O)C(O)CO
Average Molecular Weight212.1977
Monoisotopic Molecular Weight212.089602866
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar alcohols
Alternative Parents
Substituents
  • Sugar alcohol
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 39.62%; H 7.60%; O 52.78%DFC
Melting PointMp 152-153°DFC
Boiling PointNot Available
Experimental Water Solubility222 mg/mL at 14 oCBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +2.2 (H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-Glycero-D-galacto-heptitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ir3-8900000000-e4d8c8b04ae346e4c3e3Spectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, 6 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-057i-7222389000-d193a626c9a8e27b8eb3Spectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_5_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_5_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_5_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_5_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, TBDMS_6_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Glycero-D-galacto-heptitol, "D-Glycero-D-galacto-heptitol,3TBDMS,#2" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0006-0900000000-7356ff64f88476ae1c36Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0006-0900000000-fc59a11393e4fac7ec0cSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000y-0900000000-0b0e7d2adb4ccee3d76eSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-00di-0960000000-2265873dd38653d6fa68Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-004i-0690000000-4435366b495af7b638cdSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-006x-0910000000-6ec7de36d510ef5d3d7eSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-002f-0900000000-fc004c6b000ae0098324Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0229-1960000000-159344bb7dee2b8403f7Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-014i-0290000000-a1757f228a72615f1934Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-006x-0960000000-80087f6b4d3923bb62f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-4890000000-396eff1142b476b0a246Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9300000000-55eea66332c25977b7aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9100000000-e6c4f96b69f025a58fb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08mu-9820000000-43f4de708875fc566dcbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c0c-9400000000-ae3865006576bc85da6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-9100000000-3cc1a82a83651599b228Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-114r-9730000000-80de7670af0f8400a374Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f4ddf9b198eefce6eab2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-24761270dc4125170dbcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ka-3930000000-ca7f58992cb2fcc5f7bfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-9100000000-8709239e4a550a34b734Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-9000000000-2673f8de95d886ae8c2dSpectrum
NMRNot Available
ChemSpider ID91934
ChEMBL IDNot Available
KEGG Compound IDC08255
Pubchem Compound ID101748
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33750
CRC / DFC (Dictionary of Food Compounds) IDHGJ43-U:HGJ43-U
EAFUS IDNot Available
Dr. Duke IDVOLEMITOL
BIGG IDNot Available
KNApSAcK IDC00001175
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
sweetener50505 Substance that sweeten food, beverages, medications, etc.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).