Record Information
Version1.0
Creation date2011-09-21 00:13:58 UTC
Update date2018-01-23 20:19:38 UTC
Primary IDFDB022437
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTrehalose 6-phosphate
DescriptionTrehalose 6-phosphate is a substrate for Hexokinase (type I) and Tryptase beta-1. [HMDB]. Trehalose 6-phosphate is found in many foods, some of which are barley, cashew nut, kohlrabi, and american butterfish.
CAS Number4484-88-2
Structure
Thumb
Synonyms
SynonymSource
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
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen ate)Generator
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen ic acid)Generator
a,Alpha'-trehalose 6-ateGenerator
a,Alpha'-trehalose 6-ic acidGenerator
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen ate)ChEBI
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen ic acid)Generator
alpha,Alpha'-trehalose 6-ateChEBI
alpha,Alpha'-trehalose 6-ic acidGenerator
alpha,alpha'-Trehalose 6-phosphatehmdb
Trehalose 6-ateChEBI
Trehalose 6-ic acidGenerator
Trehalose 6-phosphatehmdb
Trehalose 6-phosphic acidhmdb
Trehalose-6-ateHMDB
α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen ate)Generator
α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen ic acid)Generator
α,alpha'-trehalose 6-ateGenerator
α,alpha'-trehalose 6-ic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility40.6 g/LALOGPS
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
Polarizability35.56 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H23O14P
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
InChI IdentifierInChI=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
Isomeric SMILESOC[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
Average Molecular Weight422.2764
Monoisotopic Molecular Weight422.082541956
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-01dj-0953000000-810c820781c23288e479View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-01dj-0953000000-810c820781c23288e479View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0nmm-8936500000-17d0f10b6e49a9f3beb2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-3541019000-4babdd6642f68fe53628View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0000900000-6dde54156ac4b17c4db3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0000900000-bdea675d4ffc4fb1386cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-1020900000-22ce67be497ade27ed91View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004m-9130000000-29a3d6b109480b5fa838View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-e2a394714155764b8b6cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03k9-0901500000-7be01f5512eb80cbc27fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-0900000000-a71a48d6d2284f9960ceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-0900000000-9330908b737811ce7bd5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-01t9-1900000000-392ddfdf3f2c8240f176View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-003r-7900000000-6d514ff26629cdefdae4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-03di-0190600000-bd05da78e082c65e54e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0950200000-892f27ada42528b88923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-1940000000-562cf60e2df9ae537d3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2900000000-80b677accd914bdf5cdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05di-9540400000-a224ab96a48be27b9eb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9210000000-bc2b2577f83fa445d854View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0024eb099e0b2c51e332View in MoNA
ChemSpider ID109086
ChEMBL IDNot Available
KEGG Compound IDC00689
Pubchem Compound ID122336
Pubchem Substance IDNot Available
ChEBI ID18283
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01124
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference