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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:52:04 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062628
Secondary Accession Numbers
  • HMDB62628
Metabolite Identification
Common Name6-O-phosphonato-D-glucono-1,5-lactone(2-)
Description[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]phosphonic acid belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups. [(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]phosphonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866338
Synonyms
ValueSource
[(3,4,5-Trihydroxy-6-oxooxan-2-yl)methoxy]phosphonateGenerator
6-O-Phosphonato-D-glucono-1,5-lactone dianionHMDB
6-PGDLHMDB
6-Phospho-D-glucono-1,5-lactoneHMDB
6-Phosphonoglucono-delta-lactoneHMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphateHMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphoric acidHMDB
Chemical FormulaC6H11O9P
Average Molecular Weight258.119
Monoisotopic Molecular Weight258.014068932
IUPAC Name[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]phosphonic acid
Traditional Name6-phosphogluconolactone
CAS Registry NumberNot Available
SMILES
OC1C(O)C(COP(O)(O)=O)OC(=O)C1O
InChI Identifier
InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)
InChI KeyIJOJIVNDFQSGAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexose phosphates
Alternative Parents
Substituents
  • Hexose phosphate
  • Gluconolactone
  • Monosaccharide phosphate
  • Delta valerolactone
  • Delta_valerolactone
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility74.4 g/lALOGPS
LogP-1.79ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-2.9ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)1.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.65 m³·mol⁻¹ChemAxon
Polarizability20.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.44130932474
DeepCCS[M-H]-145.09830932474
DeepCCS[M-2H]-179.18830932474
DeepCCS[M+Na]+153.61630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-O-phosphonato-D-glucono-1,5-lactone(2-)OC1C(O)C(COP(O)(O)=O)OC(=O)C1O3520.4Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-)OC1C(O)C(COP(O)(O)=O)OC(=O)C1O1987.5Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-)OC1C(O)C(COP(O)(O)=O)OC(=O)C1O2264.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #1C[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O)C1O2206.6Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #2C[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O2233.4Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #3C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O2260.4Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC1OC(=O)C(O)C(O)C1O2287.5Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C2246.0Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #2C[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O[Si](C)(C)C2226.4Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #3C[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C1O2291.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #4C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O2241.7Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #5C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(=O)C(O)C1O2290.5Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #6C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O2298.5Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #7C[Si](C)(C)OP(=O)(OCC1OC(=O)C(O)C(O)C1O)O[Si](C)(C)C2305.9Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2301.2Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2301.3Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #3C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C2281.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #4C[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O2271.2Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #5C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2313.0Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #6C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O2281.6Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #7C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O2292.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2288.6Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2325.6Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2636.7Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2309.4Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2401.0Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2612.3Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #3C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C2286.8Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #3C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C2337.1Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #3C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C2597.7Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #4C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2323.0Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #4C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2376.6Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #4C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2586.6Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2328.8Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2404.8Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TMS,isomer #1C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2399.0Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O)C1O2482.3Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O2509.4Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O2528.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(=O)C(O)C(O)C1O2545.0Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C2683.8Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C2660.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O2737.2Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O2700.0Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O2745.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O2737.8Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C2755.0Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2859.5Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2921.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C2904.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O2918.6Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2934.6Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O2931.8Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O2926.9Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3100.2Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3116.8Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2958.8Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3125.1Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3154.9Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2948.7Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C3109.3Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C3089.7Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C2934.9Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3140.4Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3141.4Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2918.6Standard polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3287.3Semi standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3288.5Standard non polar33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2868.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Positive-QTOFsplash10-0btc-1490000000-470061d4ccb5ef0c41c52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Positive-QTOFsplash10-01ow-6940000000-b89d6a89727a657a25182019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Positive-QTOFsplash10-0f6w-9700000000-9b3d46456833a23840322019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Negative-QTOFsplash10-0a6r-7190000000-f471497e9ae594b516042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Negative-QTOFsplash10-004i-9000000000-b17a12ccea66cbb900692019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Negative-QTOFsplash10-004i-9000000000-291fbec03666a3996f482019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Negative-QTOFsplash10-0a4i-5090000000-381acc8a668fbac0de382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Negative-QTOFsplash10-056s-9030000000-d9d231d9c36c323e64462021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Negative-QTOFsplash10-004i-9000000000-f53a8156649b945c2aee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Positive-QTOFsplash10-03dl-0900000000-8f89af904744e22d72b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Positive-QTOFsplash10-03di-3900000000-8d2bf1400d030127126a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Positive-QTOFsplash10-0002-9000000000-95f15475c3f10c3ac1bd2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound600
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available