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Showing metabocard for beta-Glycerophosphoric acid (HMDB0002520)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:55 UTC
Update Date2023-02-21 17:16:25 UTC
HMDB IDHMDB0002520
Secondary Accession Numbers
  • HMDB02520
Metabolite Identification
Common Namebeta-Glycerophosphoric acid
Descriptionbeta-Glycerophosphoric acid, also known as b-glycerophosphate, belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Based on a literature review a significant number of articles have been published on beta-Glycerophosphoric acid.
Structure
Data?1676999785
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002520 (beta-Glycerophosphoric acid)

      
  Mrv1652305101917272D          

 10  9  0  0  0  0            999 V2000
    0.4751    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.5118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -2.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for HMDB0002520 (beta-Glycerophosphoric acid)

HMDB0002520
     RDKit          3D
beta-Glycerophosphoric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0033    1.5134   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    0.5596    0.1565 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9204    0.9981    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.9899   -0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    0.4530    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.2669   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.5513   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.7122   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.5412    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -1.2918    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    1.9810    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -1.3850    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -0.5848   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.0270   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    0.7760   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    2.5024   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.2509    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -2.0031   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -0.7063    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0002520 (beta-Glycerophosphoric acid)

      
  Mrv1652305101917272D          

 10  9  0  0  0  0            999 V2000
    0.4751    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.5118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -2.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002520

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CO)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

> <INCHI_KEY>
DHCLVCXQIBBOPH-UHFFFAOYSA-N

> <FORMULA>
C3H9O6P

> <MOLECULAR_WEIGHT>
172.0737

> <EXACT_MASS>
172.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288127184427333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.165546869512347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.134625237612609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9891179827681142

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-glycerophosphorate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002520 (beta-Glycerophosphoric acid)

HMDB0002520
     RDKit          3D
beta-Glycerophosphoric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0033    1.5134   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    0.5596    0.1565 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9204    0.9981    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.9899   -0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    0.4530    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.2669   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.5513   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.7122   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.5412    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -1.2918    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    1.9810    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -1.3850    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -0.5848   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.0270   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    0.7760   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    2.5024   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.2509    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -2.0031   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -0.7063    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0002520 (beta-Glycerophosphoric acid)

HEADER    PROTEIN                                 10-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAY-19         0                                  
HETATM    1  C   UNK     0       0.887   0.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.221  -0.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.554   0.258   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.888  -0.512   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.221  -2.052   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       3.554  -2.822   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       4.888  -3.592   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.784  -4.156   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.324  -1.488   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.447  -0.512   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0002520 (beta-Glycerophosphoric acid)

COMPND    HMDB0002520
HETATM    1  O1  UNL     1       2.003   1.513  -0.992  1.00  0.00           O  
HETATM    2  P1  UNL     1       1.878   0.560   0.156  1.00  0.00           P  
HETATM    3  O2  UNL     1       2.920   0.998   1.401  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.300  -0.990  -0.396  1.00  0.00           O  
HETATM    5  O4  UNL     1       0.267   0.453   0.701  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.433  -0.267  -0.260  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.578   0.551  -0.836  1.00  0.00           C  
HETATM    8  O5  UNL     1      -1.125   1.712  -1.437  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.025  -1.541   0.323  1.00  0.00           C  
HETATM   10  O6  UNL     1      -1.906  -1.292   1.357  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.022   1.981   1.492  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.979  -1.385   0.201  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.199  -0.585  -1.112  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.142  -0.027  -1.593  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.312   0.776  -0.021  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.652   2.502  -1.092  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.227  -2.251   0.563  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.615  -2.003  -0.511  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.553  -0.706   2.056  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   11
CONECT    4   12
CONECT    5    6
CONECT    6    7    9   13
CONECT    7    8   14   15
CONECT    8   16
CONECT    9   10   17   18
CONECT   10   19
END
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SMILES for HMDB0002520 (beta-Glycerophosphoric acid)

OCC(CO)OP(O)(O)=O
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INCHI for HMDB0002520 (beta-Glycerophosphoric acid)

InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2,3-Propanetriol, 2-(dihydrogen phosphate)ChEBI
1,3-Hydroxy-2-propyl dihydrogen phosphateChEBI
2-GlycerophosphateChEBI
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphATEChEBI
beta-GlycerophosphateChEBI
1,2,3-Propanetriol, 2-(dihydrogen phosphoric acid)Generator
1,3-Hydroxy-2-propyl dihydrogen phosphoric acidGenerator
2-Glycerophosphoric acidGenerator
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphoric acidGenerator
b-GlycerophosphateGenerator
b-Glycerophosphoric acidGenerator
Β-glycerophosphateGenerator
Β-glycerophosphoric acidGenerator
Glycerol 2-phosphateMeSH
beta-Glycerol phosphateMeSH
beta-Glycerophosphoric acid, calcium saltMeSH
beta-Glycerophosphoric acid, calcium salt (1:1)MeSH
beta-Glycerophosphoric acid, disodium saltMeSH
beta-Glycerophosphoric acid, iron saltMeSH
beta-Glycerophosphoric acid, iron(3+) salt(3:2)MeSH
beta-Glycerophosphoric acid, sodium saltMeSH
beta-GlycerophosphorateHMDB
Glycerol-2-phosphateHMDB
beta-Glycerophosphoric acidChEBI
Glycerol 2-phosphoric acidGenerator, HMDB
BGAHMDB
Dihydrogen beta-glycerophosphateHMDB
Dihydrogen β-glycerophosphateHMDB
beta-Glyceryl phosphateHMDB
β-Glyceryl phosphateHMDB
Glycerol-2-phosphoric acidGenerator
Chemical FormulaC3H9O6P
Average Molecular Weight172.0737
Monoisotopic Molecular Weight172.013674532
IUPAC Name[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid
Traditional Nameβ-glycerophosphorate
CAS Registry Number17181-54-3
SMILES
OCC(CO)OP(O)(O)=O
InChI Identifier
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
InChI KeyDHCLVCXQIBBOPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct ParentGlycerophosphates
Alternative Parents
Substituents
  • Sn-glycerol-2-phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available126.5http://allccs.zhulab.cn/database/detail?ID=AllCCS00002142
Predicted Molecular Properties
PropertyValueSource
Water Solubility30.7 g/LALOGPS
logP-1.8ALOGPS
logP-2ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)1.13ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.39 m³·mol⁻¹ChemAxon
Polarizability13.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.55831661259
DarkChem[M-H]-132.02331661259
DeepCCS[M+H]+131.58230932474
DeepCCS[M-H]-128.830932474
DeepCCS[M-2H]-165.71430932474
DeepCCS[M+Na]+140.3930932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-133.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.36 minutes32390414
Predicted by Siyang on May 30, 20229.1208 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.04 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid410.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid460.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid208.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid297.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid221.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)816.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid572.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid656.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate752.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA386.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water435.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-Glycerophosphoric acidOCC(CO)OP(O)(O)=O2742.3Standard polar33892256
beta-Glycerophosphoric acidOCC(CO)OP(O)(O)=O1523.8Standard non polar33892256
beta-Glycerophosphoric acidOCC(CO)OP(O)(O)=O1627.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Glycerophosphoric acid,1TMS,isomer #1C[Si](C)(C)OCC(CO)OP(=O)(O)O1683.8Semi standard non polar33892256
beta-Glycerophosphoric acid,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(CO)CO1660.6Semi standard non polar33892256
beta-Glycerophosphoric acid,2TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O1721.3Semi standard non polar33892256
beta-Glycerophosphoric acid,2TMS,isomer #2C[Si](C)(C)OCC(CO)OP(=O)(O)O[Si](C)(C)C1709.3Semi standard non polar33892256
beta-Glycerophosphoric acid,2TMS,isomer #3C[Si](C)(C)OP(=O)(OC(CO)CO)O[Si](C)(C)C1676.8Semi standard non polar33892256
beta-Glycerophosphoric acid,3TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C1727.1Semi standard non polar33892256
beta-Glycerophosphoric acid,3TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C1682.4Standard non polar33892256
beta-Glycerophosphoric acid,3TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C1983.4Standard polar33892256
beta-Glycerophosphoric acid,3TMS,isomer #2C[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1712.3Semi standard non polar33892256
beta-Glycerophosphoric acid,3TMS,isomer #2C[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1698.9Standard non polar33892256
beta-Glycerophosphoric acid,3TMS,isomer #2C[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1850.1Standard polar33892256
beta-Glycerophosphoric acid,4TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1720.8Semi standard non polar33892256
beta-Glycerophosphoric acid,4TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1728.4Standard non polar33892256
beta-Glycerophosphoric acid,4TMS,isomer #1C[Si](C)(C)OCC(CO[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1783.8Standard polar33892256
beta-Glycerophosphoric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O)O1935.0Semi standard non polar33892256
beta-Glycerophosphoric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(CO)CO1901.9Semi standard non polar33892256
beta-Glycerophosphoric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O2140.9Semi standard non polar33892256
beta-Glycerophosphoric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O)O[Si](C)(C)C(C)(C)C2127.2Semi standard non polar33892256
beta-Glycerophosphoric acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(CO)CO)O[Si](C)(C)C(C)(C)C2112.2Semi standard non polar33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C2360.0Semi standard non polar33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C2298.3Standard non polar33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C2315.2Standard polar33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2345.4Semi standard non polar33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2257.3Standard non polar33892256
beta-Glycerophosphoric acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(CO)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2196.9Standard polar33892256
beta-Glycerophosphoric acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2579.7Semi standard non polar33892256
beta-Glycerophosphoric acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2438.4Standard non polar33892256
beta-Glycerophosphoric acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2232.6Standard polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDDB01779
Phenol Explorer Compound IDNot Available
FooDB IDFDB023021
KNApSAcK IDC00007407
Chemspider ID2431
KEGG Compound IDC02979
BioCyc IDCPD-536
BiGG IDNot Available
Wikipedia LinkGlycerol_2-phosphate
METLIN ID6708
PubChem Compound2526
PDB IDNot Available
ChEBI ID17270
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 References
  1. Chamberlin BA, Sweeley CC: Metabolic profiles of urinary organic acids recovered from absorbent filter paper. Clin Chem. 1987 Apr;33(4):572-6. [PubMed:3829393 ]