Hmdb loader

Showing metabocard for Methylenediphosphonic acid (HMDB0254641)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:01:30 UTC
Update Date2021-09-26 23:08:45 UTC
HMDB IDHMDB0254641
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylenediphosphonic acid
Descriptionmedronic acid, also known as acide medronique or medronate, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. A 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. medronic acid is a moderately acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylenediphosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylenediphosphonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254641 (Methylenediphosphonic acid)


  Mrv0541 05041407312D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0254641 (Methylenediphosphonic acid)

HMDB0254641
     RDKit          3D
Methylenediphosphonic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2923   -1.7660   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -0.4991   -0.4050 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0618    0.2074    1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    0.6022   -1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -0.9506   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.3949    0.3094 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0116    0.6254    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.8502   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.0766    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.4060    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.5451   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.3950   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -1.7692    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6216    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -0.9844    0.4513 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  2  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0254641 (Methylenediphosphonic acid)


  Mrv0541 05041407312D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254641

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)

> <INCHI_KEY>
MBKDYNNUVRNNRF-UHFFFAOYSA-N

> <FORMULA>
CH6O6P2

> <MOLECULAR_WEIGHT>
176.0023

> <EXACT_MASS>
175.963960948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.209814425905439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(phosphonomethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-2.35491473

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.023613473644353

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2687747793575674

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
27.878500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylene diphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254641 (Methylenediphosphonic acid)

HMDB0254641
     RDKit          3D
Methylenediphosphonic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2923   -1.7660   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -0.4991   -0.4050 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0618    0.2074    1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    0.6022   -1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -0.9506   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.3949    0.3094 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0116    0.6254    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.8502   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.0766    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.4060    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.5451   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.3950   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -1.7692    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6216    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -0.9844    0.4513 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  2  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

PDB for HMDB0254641 (Methylenediphosphonic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM    9  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    8    9                                                       
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    9                                                            
CONECT    8    1    2    3    4                                             
CONECT    9    1    5    6    7                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0254641 (Methylenediphosphonic acid)

COMPND    HMDB0254641
HETATM    1  O1  UNL     1      -2.292  -1.766  -0.701  1.00  0.00           O  
HETATM    2  P1  UNL     1      -1.506  -0.499  -0.405  1.00  0.00           P  
HETATM    3  O2  UNL     1      -2.062   0.207   1.034  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.776   0.602  -1.644  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.223  -0.951  -0.262  1.00  0.00           C  
HETATM    6  P2  UNL     1       1.268   0.395   0.309  1.00  0.00           P  
HETATM    7  O4  UNL     1       1.012   0.625   1.789  1.00  0.00           O  
HETATM    8  O5  UNL     1       0.930   1.850  -0.477  1.00  0.00           O  
HETATM    9  O6  UNL     1       2.889  -0.077   0.045  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.920  -0.406   1.806  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.754   1.545  -1.349  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.550  -1.395  -1.211  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.290  -1.769   0.508  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.191   2.622   0.106  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.959  -0.984   0.451  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   10
CONECT    4   11
CONECT    5    6   12   13
CONECT    6    7    7    8    9
CONECT    8   14
CONECT    9   15
END
Download

SMILES for HMDB0254641 (Methylenediphosphonic acid)

OP(O)(=O)CP(O)(O)=O
Download

INCHI for HMDB0254641 (Methylenediphosphonic acid)

InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Acide medroniqueChEBI
Acido medronicoChEBI
Acidum medronicumChEBI
Methanebisphosphonic acidChEBI
Methanediphosphonic acidChEBI
Methanediylbis(phosphonic acid)ChEBI
Methylene-1,1-bisphosphonic acidChEBI
Methylenediphosphonic acidChEBI
MethanebisphosphonateGenerator
MethanediphosphonateGenerator
Methanediylbis(phosphonate)Generator
Methylene-1,1-bisphosphonateGenerator
MethylenediphosphonateGenerator
MedronateGenerator
Methane diphosphonateMeSH
Methylene diphosphonateMeSH
Methylene diphosphonate, (32)P-labeledMeSH
Methylene diphosphonate, disodium saltMeSH
Methylene diphosphonate, tetrasodium saltMeSH
Disodium methanediphosphonateMeSH
Methylene diphosphonic acidMeSH
Methylene diphosphonate, tetrasodium salt, (32)P-labeledMeSH
Methylene diphosphonate, tin(4+) salt, (113)sn-labeledMeSH
Methylene diphosphonate, trisodium saltMeSH
Chemical FormulaCH6O6P2
Average Molecular Weight176.0023
Monoisotopic Molecular Weight175.963960948
IUPAC Name(phosphonomethyl)phosphonic acid
Traditional Namemethylene diphosphonate
CAS Registry NumberNot Available
SMILES
OP(O)(=O)CP(O)(O)=O
InChI Identifier
InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
InChI KeyMBKDYNNUVRNNRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Bisphosphonate
  • Organophosphonic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.97ALOGPS
logP-2.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.27ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.88 m³·mol⁻¹ChemAxon
Polarizability11.21 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
DeepCCS[M+H]+96.57130932474
DeepCCS[M-H]-92.90430932474
DeepCCS[M-2H]-130.16930932474
DeepCCS[M+Na]+105.08630932474
AllCCS[M+H]+137.932859911
AllCCS[M+H-H2O]+134.132859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-131.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0613 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid490.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid377.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid43.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid259.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid149.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid288.4 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 Acid239.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)899.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid618.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid666.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid235.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid404.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate848.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA588.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water534.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylenediphosphonic acidOP(O)(=O)CP(O)(O)=O2973.6Standard polar33892256
Methylenediphosphonic acidOP(O)(=O)CP(O)(O)=O1574.5Standard non polar33892256
Methylenediphosphonic acidOP(O)(=O)CP(O)(O)=O1655.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylenediphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CP(=O)(O)O1781.7Semi standard non polar33892256
Methylenediphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CP(=O)(O)O1658.4Standard non polar33892256
Methylenediphosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CP(=O)(O)O2392.9Standard polar33892256
Methylenediphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CP(=O)(O)O)O[Si](C)(C)C1838.7Semi standard non polar33892256
Methylenediphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CP(=O)(O)O)O[Si](C)(C)C1777.4Standard non polar33892256
Methylenediphosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(CP(=O)(O)O)O[Si](C)(C)C2087.8Standard polar33892256
Methylenediphosphonic acid,2TMS,isomer #2C[Si](C)(C)OP(=O)(O)CP(=O)(O)O[Si](C)(C)C1785.1Semi standard non polar33892256
Methylenediphosphonic acid,2TMS,isomer #2C[Si](C)(C)OP(=O)(O)CP(=O)(O)O[Si](C)(C)C1733.7Standard non polar33892256
Methylenediphosphonic acid,2TMS,isomer #2C[Si](C)(C)OP(=O)(O)CP(=O)(O)O[Si](C)(C)C2090.5Standard polar33892256
Methylenediphosphonic acid,3TMS,isomer #1C[Si](C)(C)OP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1779.8Semi standard non polar33892256
Methylenediphosphonic acid,3TMS,isomer #1C[Si](C)(C)OP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1809.7Standard non polar33892256
Methylenediphosphonic acid,3TMS,isomer #1C[Si](C)(C)OP(=O)(O)CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1943.3Standard polar33892256
Methylenediphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1822.0Semi standard non polar33892256
Methylenediphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1853.6Standard non polar33892256
Methylenediphosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1816.2Standard polar33892256
Methylenediphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)O2046.0Semi standard non polar33892256
Methylenediphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)O1869.2Standard non polar33892256
Methylenediphosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)O2536.2Standard polar33892256
Methylenediphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C2285.1Semi standard non polar33892256
Methylenediphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C2162.1Standard non polar33892256
Methylenediphosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O)O)O[Si](C)(C)C(C)(C)C2375.1Standard polar33892256
Methylenediphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2245.3Semi standard non polar33892256
Methylenediphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2191.4Standard non polar33892256
Methylenediphosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O)O[Si](C)(C)C(C)(C)C2391.6Standard polar33892256
Methylenediphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2405.5Semi standard non polar33892256
Methylenediphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2390.9Standard non polar33892256
Methylenediphosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2287.4Standard polar33892256
Methylenediphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2574.7Semi standard non polar33892256
Methylenediphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2504.2Standard non polar33892256
Methylenediphosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2234.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylenediphosphonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0059-9600000000-b2737c4e681ebb3391bb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylenediphosphonic acid 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 - Methylenediphosphonic acid 10V, Positive-QTOFsplash10-004i-3900000000-e567e0c6ff2adf8c4c262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 20V, Positive-QTOFsplash10-0002-9000000000-0a123f0cc64da176ac7c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 40V, Positive-QTOFsplash10-001i-9100000000-7440f841d58a49c7149c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 10V, Negative-QTOFsplash10-0096-9500000000-7198ea30d0acbb9ce0062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 20V, Negative-QTOFsplash10-05i0-6900000000-11daf88410abb18d0a1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 40V, Negative-QTOFsplash10-004i-9100000000-f8095a29e05a0bcbfa4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 10V, Positive-QTOFsplash10-004i-2900000000-1b3b9504b5c7a315deff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 20V, Positive-QTOFsplash10-0a4i-2900000000-c7539d426fdc7a286b842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 40V, Positive-QTOFsplash10-004i-9000000000-4cc86fe86145c58d0e1a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 10V, Negative-QTOFsplash10-00di-2900000000-a7b4db3dabc747a317f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 20V, Negative-QTOFsplash10-0a6r-5900000000-7b0e2f129322fc95c5d12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenediphosphonic acid 40V, Negative-QTOFsplash10-004i-9100000000-d209c0f6e86408e750922021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDCPD-3731
BiGG IDNot Available
Wikipedia LinkMedronic_acid
METLIN IDNot Available
PubChem Compound16124
PDB IDNot Available
ChEBI ID43945
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]