Hmdb loader

Showing metabocard for Etidronic acid (HMDB0015210)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2023-02-21 17:18:26 UTC
HMDB IDHMDB0015210
Secondary Accession Numbers
  • HMDB15210
Metabolite Identification
Common NameEtidronic acid
DescriptionEtidronic acid is only found in individuals that have used or taken this drug. It is a diphosphonate which affects calcium metabolism. It inhibits ectopic calcification and slows down bone resorption and bone turnover. [PubChem]Bisphosphonates, when attached to bone tissue, are absorbed by osteoclasts, the bone cells that breaks down bone tissue. Although the mechanism of action of non-nitrogenous bisphosphonates has not been fully elucidated, available data suggest that they bind strongly to hydroxyapatite crystals in the bone matrix, preferentially at the sites of increased bone turnover and inhibit the formation and dissolution of the crystals. Other actions may include direct inhibition of mature osteoclast function, promotion of osteoclast apoptosis, and interference with osteoblast-mediated osteoclast activation. Etidronic acid does not interfere with bone mineralization. In malignancy-related hypercalcemia, etidronic acid decreases serum calcium by inhibiting tumour-induced bone resorption and reducing calcium flow from the resorbing bone into the blood. Etidronic acid also reduces morbidity of osteolytic bone metastases by inhibiting tumour-induced bone resorption. Etidronic acid may promote osteoclast apoptosis by competing with adenosine triphosphate (ATP) in the cellular energy metabolism. The osteoclast initiates apoptosis and dies, leading to an overall decrease in the breakdown of bone.
Structure
Data?1676999906
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015210 (Etidronic acid)


  Mrv1572004031617522D          

 11 10  0  0  0  0            999 V2000
   12.6221   -5.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -4.8401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511   -5.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -4.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -4.8402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -5.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -4.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0345   -5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0512   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -4.4277    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0015210 (Etidronic acid)

HMDB0015210
     RDKit          3D
Etidronic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0791   -0.1516    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.2884    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.6518    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    0.6047   -0.2301 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8429    1.8502    0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.4336   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    0.9843   -1.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.1841   -0.5888 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4521   -0.7287   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.7605   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -0.0786    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.8160    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.2274    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.9756    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.9702   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.2853   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.1746   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    2.4067   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.9900    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0015210 (Etidronic acid)


  Mrv1572004031617522D          

 11 10  0  0  0  0            999 V2000
   12.6221   -5.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -4.8401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511   -5.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -4.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -4.8402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -5.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -4.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0345   -5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0512   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -4.4277    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015210

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
DBVJJBKOTRCVKF-UHFFFAOYSA-N

> <FORMULA>
C2H8O7P2

> <MOLECULAR_WEIGHT>
206.027

> <EXACT_MASS>
205.974526594

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.965806979078927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.2774973313333327

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4590138001772868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6962425108147441

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083644255238625

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
34.511

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etidronic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015210 (Etidronic acid)

HMDB0015210
     RDKit          3D
Etidronic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.0791   -0.1516    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.2884    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.6518    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    0.6047   -0.2301 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8429    1.8502    0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.4336   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    0.9843   -1.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.1841   -0.5888 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4521   -0.7287   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.7605   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -0.0786    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.8160    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.2274    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.9756    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.9702   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.2853   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.1746   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    2.4067   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.9900    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

PDB for HMDB0015210 (Etidronic acid)

HEADER    PROTEIN                                 03-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-16         0                                  
HETATM    1  C   UNK     0      23.561  -9.805   0.000  0.00  0.00           C+0
HETATM    2  P   UNK     0      24.895  -9.035   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      26.229  -9.805   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.895  -7.495   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      22.228  -9.035   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      20.894  -9.805   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.228  -7.495   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.791 -11.139   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.331 -11.139   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.229  -8.265   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.894  -8.265   0.000  0.00  0.00           O+0
CONECT    1    2    5    8    9                                             
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    2                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0015210 (Etidronic acid)

COMPND    HMDB0015210
HETATM    1  C1  UNL     1      -0.079  -0.152   1.833  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.116  -0.288   0.352  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.353  -1.652   0.096  1.00  0.00           O  
HETATM    4  P1  UNL     1       1.583   0.605  -0.230  1.00  0.00           P  
HETATM    5  O2  UNL     1       1.843   1.850   0.567  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.932  -0.434  -0.147  1.00  0.00           O  
HETATM    7  O4  UNL     1       1.327   0.984  -1.866  1.00  0.00           O  
HETATM    8  P2  UNL     1      -1.364   0.184  -0.589  1.00  0.00           P  
HETATM    9  O5  UNL     1      -1.452  -0.729  -1.814  1.00  0.00           O  
HETATM   10  O6  UNL     1      -1.256   1.760  -1.163  1.00  0.00           O  
HETATM   11  O7  UNL     1      -2.743  -0.079   0.334  1.00  0.00           O  
HETATM   12  H1  UNL     1       0.284   0.816   2.239  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.157  -0.227   2.100  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.429  -0.976   2.395  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.168  -1.970  -0.689  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.638  -1.285  -0.589  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.514   0.175  -2.410  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.697   2.407  -0.566  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.102  -0.990   0.145  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    8
CONECT    3   15
CONECT    4    5    5    6    7
CONECT    6   16
CONECT    7   17
CONECT    8    9    9   10   11
CONECT   10   18
CONECT   11   19
END
Download

SMILES for HMDB0015210 (Etidronic acid)

CC(O)(P(O)(O)=O)P(O)(O)=O
Download

INCHI for HMDB0015210 (Etidronic acid)

InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1-Hydroxyethylene)diphosphonic acidChEBI
(1-Hydroxyethylidene)bis(phosphonic acid)ChEBI
(1-Hydroxyethylidene)bisphosphonic acidChEBI
(1-Hydroxyethylidene)diphosphonic acidChEBI
(Hydroxyethylidene)diphosphonic acidChEBI
1,1,1-Ethanetriol diphosphonateChEBI
1-Hydroxy-1,1-diphosphonoethaneChEBI
1-Hydroxyethane-1,1-bisphosphonic acidChEBI
1-Hydroxyethane-1,1-diphosphonateChEBI
1-Hydroxyethane-1,1-diphosphonic acidChEBI
1-Hydroxyethanediphosphonic acidChEBI
1-Hydroxyethylidene-1,1-bisphosphonateChEBI
1-Hydroxyethylidene-1,1-diphosphonic acidChEBI
Acetodiphosphonic acidChEBI
Acide etidroniqueChEBI
Acido etidronicoChEBI
Acidum etidronicumChEBI
EHDPChEBI
Ethane-1-hydroxy-1,1-bisphosphonic acidChEBI
Ethane-1-hydroxy-1,1-diphosphonateChEBI
Ethane-1-hydroxy-1,1-diphosphonic acidChEBI
EtidronateChEBI
EtidronsaeureChEBI
HEDPChEBI
Hydroxyethanediphosphonic acidChEBI
Oxyethylidenediphosphonic acidChEBI
Ethane-1-hydroxy-1,1-bisphosphonateKegg
(1-Hydroxyethylene)diphosphonateGenerator
(1-Hydroxyethylidene)bis(phosphonate)Generator
(1-Hydroxyethylidene)bisphosphonateGenerator
(1-Hydroxyethylidene)diphosphonateGenerator
(Hydroxyethylidene)diphosphonateGenerator
1,1,1-Ethanetriol diphosphonic acidGenerator
1-Hydroxyethane-1,1-bisphosphonateGenerator
1-HydroxyethanediphosphonateGenerator
1-Hydroxyethylidene-1,1-bisphosphonic acidGenerator
1-Hydroxyethylidene-1,1-diphosphonateGenerator
AcetodiphosphonateGenerator
HydroxyethanediphosphonateGenerator
OxyethylidenediphosphonateGenerator
Etidronate disodiumHMDB
1 Hydroxyethane 1,1 diphosphonateHMDB
1,1 HydroxyethylenediphosphonateHMDB
Dicalcium ehdpHMDB
Dicalcium etidronateHMDB
Diphosphonic acid, hydroxyethylideneHMDB
Etidronate, sodiumHMDB
Hydroxyethylidene diphosphonic acidHMDB
Sodium etidronateHMDB
XidiphonHMDB
(1-Hydroxyethylene)diphosphonic acid, tetrapotassium saltHMDB
DidronelHMDB
Disodium 1-hydroxyethylene diphosphonateHMDB
EthanehydroxydiphosphonateHMDB
EthanehydroxyphosphateHMDB
Salt etidronate, tetrapotassiumHMDB
1 Hydroxyethylidene 1,1 bisphosphonateHMDB
1,1-HydroxyethylenediphosphonateHMDB
Diphosphonate, disodium 1-hydroxyethyleneHMDB
Disodium 1 hydroxyethylene diphosphonateHMDB
EHDP, dicalciumHMDB
Etidronate, disodiumHMDB
Etidronate, tetrapotassium saltHMDB
Phosphonic acid, (1-hydroxyethylidene)bis-, disodium saltHMDB
Tetrapotassium salt etidronateHMDB
XidifonHMDB
XydiphoneHMDB
1-Hydroxyethylene diphosphonate, disodiumHMDB
Disodium etidronateHMDB
Etidronate, dicalciumHMDB
HEDSPAHMDB
Chemical FormulaC2H8O7P2
Average Molecular Weight206.027
Monoisotopic Molecular Weight205.974526594
IUPAC Name(1-hydroxy-1-phosphonoethyl)phosphonic acid
Traditional Nameetidronic acid
CAS Registry Number7414-83-7
SMILES
CC(O)(P(O)(O)=O)P(O)(O)=O
InChI Identifier
InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
InChI KeyDBVJJBKOTRCVKF-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
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationIndirect biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility11.5 g/LNot Available
LogP-3.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP-0.77ALOGPS
logP-2.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)0.7ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.51 m³·mol⁻¹ChemAxon
Polarizability13.97 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]+142.17731661259
DarkChem[M-H]-135.30231661259
DeepCCS[M+H]+123.4330932474
DeepCCS[M-H]-119.56330932474
DeepCCS[M-2H]-156.99130932474
DeepCCS[M+Na]+132.46730932474
AllCCS[M+H]+143.732859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+147.032859911
AllCCS[M+Na]+148.032859911
AllCCS[M-H]-131.732859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-136.032859911

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, 2022.0.94 minutes32390414
Predicted by Siyang on May 30, 202210.3345 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid481.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid427.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid339.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid220.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid77.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid290.1 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 Acid230.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)838.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid591.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid583.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid355.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate843.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA559.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water468.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Etidronic acidCC(O)(P(O)(O)=O)P(O)(O)=O3515.6Standard polar33892256
Etidronic acidCC(O)(P(O)(O)=O)P(O)(O)=O1639.4Standard non polar33892256
Etidronic acidCC(O)(P(O)(O)=O)P(O)(O)=O1745.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Etidronic acid,1TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O1981.2Semi standard non polar33892256
Etidronic acid,1TMS,isomer #2CC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C1923.8Semi standard non polar33892256
Etidronic acid,2TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C1942.8Semi standard non polar33892256
Etidronic acid,2TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C1802.5Standard non polar33892256
Etidronic acid,2TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C2370.9Standard polar33892256
Etidronic acid,2TMS,isomer #2CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1892.0Semi standard non polar33892256
Etidronic acid,2TMS,isomer #2CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1798.6Standard non polar33892256
Etidronic acid,2TMS,isomer #2CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2294.0Standard polar33892256
Etidronic acid,2TMS,isomer #3CC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1944.4Semi standard non polar33892256
Etidronic acid,2TMS,isomer #3CC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1829.9Standard non polar33892256
Etidronic acid,2TMS,isomer #3CC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2264.0Standard polar33892256
Etidronic acid,3TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1894.4Semi standard non polar33892256
Etidronic acid,3TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C1839.4Standard non polar33892256
Etidronic acid,3TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2201.2Standard polar33892256
Etidronic acid,3TMS,isomer #2CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1917.8Semi standard non polar33892256
Etidronic acid,3TMS,isomer #2CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1888.2Standard non polar33892256
Etidronic acid,3TMS,isomer #2CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2151.1Standard polar33892256
Etidronic acid,3TMS,isomer #3CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1861.7Semi standard non polar33892256
Etidronic acid,3TMS,isomer #3CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1877.7Standard non polar33892256
Etidronic acid,3TMS,isomer #3CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2141.0Standard polar33892256
Etidronic acid,4TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1915.3Semi standard non polar33892256
Etidronic acid,4TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1902.6Standard non polar33892256
Etidronic acid,4TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2062.5Standard polar33892256
Etidronic acid,4TMS,isomer #2CC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1867.0Semi standard non polar33892256
Etidronic acid,4TMS,isomer #2CC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1937.3Standard non polar33892256
Etidronic acid,4TMS,isomer #2CC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2029.2Standard polar33892256
Etidronic acid,5TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1957.9Semi standard non polar33892256
Etidronic acid,5TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1980.6Standard non polar33892256
Etidronic acid,5TMS,isomer #1CC(O[Si](C)(C)C)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C1921.8Standard polar33892256
Etidronic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O2248.7Semi standard non polar33892256
Etidronic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O2173.0Semi standard non polar33892256
Etidronic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2400.1Semi standard non polar33892256
Etidronic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2232.9Standard non polar33892256
Etidronic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C2625.5Standard polar33892256
Etidronic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O)O2401.3Semi standard non polar33892256
Etidronic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O)O2255.6Standard non polar33892256
Etidronic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O)O2554.3Standard polar33892256
Etidronic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O[Si](C)(C)C(C)(C)C2353.7Semi standard non polar33892256
Etidronic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O[Si](C)(C)C(C)(C)C2243.8Standard non polar33892256
Etidronic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O[Si](C)(C)C(C)(C)C2602.1Standard polar33892256
Etidronic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2540.3Semi standard non polar33892256
Etidronic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2412.6Standard non polar33892256
Etidronic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2552.5Standard polar33892256
Etidronic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2562.9Semi standard non polar33892256
Etidronic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2447.4Standard non polar33892256
Etidronic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2508.4Standard polar33892256
Etidronic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2495.6Semi standard non polar33892256
Etidronic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2457.4Standard non polar33892256
Etidronic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2514.0Standard polar33892256
Etidronic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2721.7Semi standard non polar33892256
Etidronic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2574.0Standard non polar33892256
Etidronic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2463.8Standard polar33892256
Etidronic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2664.3Semi standard non polar33892256
Etidronic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2583.7Standard non polar33892256
Etidronic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2428.8Standard polar33892256
Etidronic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2883.3Semi standard non polar33892256
Etidronic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2747.7Standard non polar33892256
Etidronic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2420.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Etidronic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9310000000-2caef035e19867df64bf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Etidronic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9540000000-38ec250196bc1c4882152017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Etidronic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-0090000000-a9f75f8364e22febc69e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-0190000000-7e7c121eec680994473e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-0390000000-f6ab7574deae5f44d8b42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOFsplash10-08j0-9620000000-0618a9cfbf1724258f3b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOFsplash10-03di-9100000000-cfaba7073e26e33fa3292017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 10V, Positive-QTOFsplash10-0a6r-0960000000-dc95e917c594d7c69a002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 20V, Positive-QTOFsplash10-0560-6900000000-42d2a2563e015073e66b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 40V, Positive-QTOFsplash10-001i-9300000000-995ddbe23b852a05ae3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 10V, Negative-QTOFsplash10-0udr-2980000000-d59d8cb7d24ab907283d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 20V, Negative-QTOFsplash10-0fni-4920000000-15809f5e174b6322f3742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 40V, Negative-QTOFsplash10-0059-9100000000-9b55901243a14d80a6f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 10V, Positive-QTOFsplash10-0a4i-1910000000-38d2c6a97af6630a8fa32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 20V, Positive-QTOFsplash10-053r-9470000000-42c471e70e6c11b7b6d92021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 40V, Positive-QTOFsplash10-001i-9000000000-92dadebcb6c35ccc4a682021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 10V, Negative-QTOFsplash10-014i-0900000000-72d943e9ef38c579f95a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 20V, Negative-QTOFsplash10-03di-9200000000-57c7611567781ad9597a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etidronic acid 40V, Negative-QTOFsplash10-03di-9000000000-fcbb693760d15d6e49292021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01077 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01077 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01077
Phenol Explorer Compound IDNot Available
FooDB IDFDB001018
KNApSAcK IDNot Available
Chemspider ID3189
KEGG Compound IDC07736
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEtidronic_acid
METLIN IDNot Available
PubChem Compound3305
PDB ID911
ChEBI ID4907
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

Enzymes

Enzyme Details
1. V-type proton ATPase catalytic subunit A
General function:
Involved in ATP binding
Specific function:
Catalytic subunit of the peripheral V1 complex of vacuolar ATPase. V-ATPase vacuolar ATPase is responsible for acidifying a variety of intracellular compartments in eukaryotic cells.
Gene Name:
ATP6V1A
Uniprot ID:
P38606
Molecular weight:
68303.5
References
  1. David P, Nguyen H, Barbier A, Baron R: The bisphosphonate tiludronate is a potent inhibitor of the osteoclast vacuolar H(+)-ATPase. J Bone Miner Res. 1996 Oct;11(10):1498-507. [PubMed:8889850 ]
Enzyme Details
2. Receptor-type tyrosine-protein phosphatase S
General function:
Involved in phosphatase activity
Specific function:
Interacts with LAR-interacting protein LIP.1.
Gene Name:
PTPRS
Uniprot ID:
Q13332
Molecular weight:
217039.825
References
  1. Schmidt A, Rutledge SJ, Endo N, Opas EE, Tanaka H, Wesolowski G, Leu CT, Huang Z, Ramachandaran C, Rodan SB, Rodan GA: Protein-tyrosine phosphatase activity regulates osteoclast formation and function: inhibition by alendronate. Proc Natl Acad Sci U S A. 1996 Apr 2;93(7):3068-73. [PubMed:8610169 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]