Showing Compound Card for Trehalose 6-phosphate (CDB004884)

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Record Information
Version1.0
Created at2020-04-17 18:46:46 UTC
Updated at2020-11-18 16:38:55 UTC
CannabisDB IDCDB004884
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTrehalose 6-phosphate
DescriptionTrehalose 6-phosphate belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. Trehalose 6-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Trehalose 6-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, Trehalose 6-phosphate has been detected, but not quantified in, several different foods, such as komatsuna, cereals and cereal products, passion fruits, biscuits, and pepper (c. frutescens). This could make trehalose 6-phosphate a potential biomarker for the consumption of these foods. Trehalose 6-phosphate is a substrate for Hexokinase (type I) and Tryptase beta-1. Trehalose 6-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
alpha,Alpha'-trehalose 6-phosphateChEBI
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)ChEBI
a,Alpha'-trehalose 6-phosphateGenerator
a,Alpha'-trehalose 6-phosphoric acidGenerator
alpha,Alpha'-trehalose 6-phosphoric acidGenerator
Α,alpha'-trehalose 6-phosphateGenerator
Α,alpha'-trehalose 6-phosphoric acidGenerator
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphate)Generator
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphoric acid)Generator
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphoric acid)Generator
Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphate)Generator
Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphoric acid)Generator
Trehalose 6-phosphoric acidGenerator
Trehalose-6-phosphateHMDB, MeSH
Chemical FormulaC12H23O14P
Average Molecular Weight422.28
Monoisotopic Molecular Weight422.0825
IUPAC Name{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
Traditional Nameα,α'-trehalose 6-phosphate
CAS Registry Number4484-88-2
SMILES
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChI KeyLABSPYBHMPDTEL-LIZSDCNHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentDisaccharide phosphates
Alternative Parents
Substituents
  • Disaccharide phosphate
  • Glycosyl compound
  • O-glycosyl compound
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Oxane
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Acetal
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

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-2.4ALOGPS
logP-4.8ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area236.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.21 m³·mol⁻¹ChemAxon
Polarizability35.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSTrehalose 6-phosphate, non-derivatized, GC-MS Spectrumsplash10-01dj-0953000000-810c820781c23288e479Spectrum
GC-MSTrehalose 6-phosphate, non-derivatized, GC-MS Spectrumsplash10-01dj-0953000000-810c820781c23288e479Spectrum
Predicted GC-MSTrehalose 6-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0nmm-8936500000-17d0f10b6e49a9f3beb2Spectrum
Predicted GC-MSTrehalose 6-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3541019000-4babdd6642f68fe53628Spectrum
Predicted GC-MSTrehalose 6-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_4_17, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_5_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_5_26, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_5_27, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_5_28, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_5_32, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_26, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_27, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_28, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_29, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_31, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TMS_6_32, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TBDMS_3_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TBDMS_3_46, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalose 6-phosphate, TBDMS_4_17, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0000900000-6dde54156ac4b17c4db32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0000900000-bdea675d4ffc4fb1386c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-1020900000-22ce67be497ade27ed912017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004m-9130000000-29a3d6b109480b5fa8382017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-e2a394714155764b8b6c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03k9-0901500000-7be01f5512eb80cbc27f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-0900000000-a71a48d6d2284f9960ce2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-0900000000-9330908b737811ce7bd52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-01t9-1900000000-392ddfdf3f2c8240f1762017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-003r-7900000000-6d514ff26629cdefdae42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-03di-0190600000-bd05da78e082c65e54e52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00di-0000900000-449cb186d77f7f014daf2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004j-9730000000-85a364c1d6c768d02c7e2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0950200000-892f27ada42528b889232015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-1940000000-562cf60e2df9ae537d3a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2900000000-80b677accd914bdf5cdc2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05di-9540400000-a224ab96a48be27b9eb92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9210000000-bc2b2577f83fa445d8542015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0024eb099e0b2c51e3322015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0213900000-268abce5cba3c568ba3a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-3911100000-b0044623ac8ee1a2e6392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac1-9210000000-bc7f668a8c8a78a304bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-9000100000-2382baa80b831a63519c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9101100000-a0872c7f7029b78c89322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-93fbe302caa1114863a72021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0001124
DrugBank IDDB02430
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022437
KNApSAcK IDC00007451
Chemspider ID109086
KEGG Compound IDC00689
BioCyc IDTREHALOSE-6P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6019
PubChem Compound122336
PDB IDNot Available
ChEBI ID18283
References
General ReferencesNot Available