Showing Compound Card for Mannitol 1-phosphate (CDB004921)

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Record Information
Version1.0
Created at2020-04-17 18:50:42 UTC
Updated at2020-11-18 16:39:00 UTC
CannabisDB IDCDB004921
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMannitol 1-phosphate
DescriptionMannitol 1-phosphate belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Mannitol 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). An alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. Mannitol 1-phosphate exists in all living organisms, ranging from bacteria to humans. Outside of the human body, Mannitol 1-phosphate has been detected, but not quantified in, several different foods, such as quinces, common grapes, root vegetables, groundcherries, and plains prickly pears. This could make mannitol 1-phosphate a potential biomarker for the consumption of these foods. Mannitol 1-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Mannitol 1-phosphoric acidGenerator
D-Mannitol-1-phosphateHMDB
Mannitol-1-PHMDB
Mannitol-1-phosphateHMDB, MeSH
D-Mannitol 1-phosphateHMDB
D-Mannitol 6-phosphateHMDB
Mannitol 1-phosphateHMDB
Chemical FormulaC6H15O9P
Average Molecular Weight262.15
Monoisotopic Molecular Weight262.0454
IUPAC Name{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid
Traditional Namemannitol-1-phosphate
CAS Registry Number15806-48-1
SMILES
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
InChI Identifier
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
InChI KeyGACTWZZMVMUKNG-KVTDHHQDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ALOGPS
logP-3.9ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.28 m³·mol⁻¹ChemAxon
Polarizability21.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMannitol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006y-9540000000-86cf8d59afcce7584a3fSpectrum
Predicted GC-MSMannitol 1-phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-4923567000-26272b4c862b92140c1dSpectrum
Predicted GC-MSMannitol 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0w34-1490000000-d2e962eeeb8b5314f8062017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9670000000-03053fb004aa1c4e49ec2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-01q9-9300000000-4ba001d15034930de63b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-08i0-9300000000-9c3caddbe76982beb86c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0159-6900000000-eb42bdad711c5a7235ec2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-03di-0090000000-ae29abfa6b43be45ec2d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-03di-3090000000-4cd26f2bbad6c43886842020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-01r2-9050000000-ea7e8f0586758c6aba0d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, negativesplash10-002b-9010000000-93fe5d73664c635a907e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, negativesplash10-002b-9000000000-e377d371c29e68aebaaa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, negativesplash10-004j-9000000000-574c45306f876b8fb5772020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, negativesplash10-004i-9000000000-c903273e5dc08f87bedf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 18V, negativesplash10-002b-9000000000-f8d2372dae0d91dd5c9b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-00di-0020090000-17eaa3895d63654aadfb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-03r0-0090090000-daad02df2a8857e3b0442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-03di-0090020000-51fd69100fe5fcfd7caa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, negativesplash10-03di-0090000000-2b445bd7c879872a7e722020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, negativesplash10-03di-0090000000-7d28445e31e474a97c452020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, negativesplash10-03di-0090000000-3fa243df5a46b4b1106d2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-3690000000-bcc5097fd962872341bd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kc-9610000000-ac374a4fe18a51efbab72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03kd-9200000000-651b0e98592a21df2d7e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-084v-9820000000-12be868166849360c0492015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-7c23a52e0da63d89cc952015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0fa94fd955a1b1afa23a2015-09-15View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0001530
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022673
KNApSAcK IDC00019638
Chemspider ID115387
KEGG Compound IDC00644
BioCyc IDMANNITOL-1P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130418
PDB IDNot Available
ChEBI ID16298
References
General ReferencesNot Available