Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2023-02-21 17:18:26 UTC

HMDB ID

HMDB0015210

Secondary Accession Numbers

HMDB15210

Metabolite Identification

Common Name

Etidronic acid

Description

Etidronic 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1-Hydroxyethylene)diphosphonic acid	ChEBI
(1-Hydroxyethylidene)bis(phosphonic acid)	ChEBI
(1-Hydroxyethylidene)bisphosphonic acid	ChEBI
(1-Hydroxyethylidene)diphosphonic acid	ChEBI
(Hydroxyethylidene)diphosphonic acid	ChEBI
1,1,1-Ethanetriol diphosphonate	ChEBI
1-Hydroxy-1,1-diphosphonoethane	ChEBI
1-Hydroxyethane-1,1-bisphosphonic acid	ChEBI
1-Hydroxyethane-1,1-diphosphonate	ChEBI
1-Hydroxyethane-1,1-diphosphonic acid	ChEBI
1-Hydroxyethanediphosphonic acid	ChEBI
1-Hydroxyethylidene-1,1-bisphosphonate	ChEBI
1-Hydroxyethylidene-1,1-diphosphonic acid	ChEBI
Acetodiphosphonic acid	ChEBI
Acide etidronique	ChEBI
Acido etidronico	ChEBI
Acidum etidronicum	ChEBI
EHDP	ChEBI
Ethane-1-hydroxy-1,1-bisphosphonic acid	ChEBI
Ethane-1-hydroxy-1,1-diphosphonate	ChEBI
Ethane-1-hydroxy-1,1-diphosphonic acid	ChEBI
Etidronate	ChEBI
Etidronsaeure	ChEBI
HEDP	ChEBI
Hydroxyethanediphosphonic acid	ChEBI
Oxyethylidenediphosphonic acid	ChEBI
Ethane-1-hydroxy-1,1-bisphosphonate	Kegg
(1-Hydroxyethylene)diphosphonate	Generator
(1-Hydroxyethylidene)bis(phosphonate)	Generator
(1-Hydroxyethylidene)bisphosphonate	Generator
(1-Hydroxyethylidene)diphosphonate	Generator
(Hydroxyethylidene)diphosphonate	Generator
1,1,1-Ethanetriol diphosphonic acid	Generator
1-Hydroxyethane-1,1-bisphosphonate	Generator
1-Hydroxyethanediphosphonate	Generator
1-Hydroxyethylidene-1,1-bisphosphonic acid	Generator
1-Hydroxyethylidene-1,1-diphosphonate	Generator
Acetodiphosphonate	Generator
Hydroxyethanediphosphonate	Generator
Oxyethylidenediphosphonate	Generator
Etidronate disodium	HMDB
1 Hydroxyethane 1,1 diphosphonate	HMDB
1,1 Hydroxyethylenediphosphonate	HMDB
Dicalcium ehdp	HMDB
Dicalcium etidronate	HMDB
Diphosphonic acid, hydroxyethylidene	HMDB
Etidronate, sodium	HMDB
Hydroxyethylidene diphosphonic acid	HMDB
Sodium etidronate	HMDB
Xidiphon	HMDB
(1-Hydroxyethylene)diphosphonic acid, tetrapotassium salt	HMDB
Didronel	HMDB
Disodium 1-hydroxyethylene diphosphonate	HMDB
Ethanehydroxydiphosphonate	HMDB
Ethanehydroxyphosphate	HMDB
Salt etidronate, tetrapotassium	HMDB
1 Hydroxyethylidene 1,1 bisphosphonate	HMDB
1,1-Hydroxyethylenediphosphonate	HMDB
Diphosphonate, disodium 1-hydroxyethylene	HMDB
Disodium 1 hydroxyethylene diphosphonate	HMDB
EHDP, dicalcium	HMDB
Etidronate, disodium	HMDB
Etidronate, tetrapotassium salt	HMDB
Phosphonic acid, (1-hydroxyethylidene)bis-, disodium salt	HMDB
Tetrapotassium salt etidronate	HMDB
Xidifon	HMDB
Xydiphone	HMDB
1-Hydroxyethylene diphosphonate, disodium	HMDB
Disodium etidronate	HMDB
Etidronate, dicalcium	HMDB
HEDSPA	HMDB

Chemical Formula

C₂H₈O₇P₂

Average Molecular Weight

206.027

Monoisotopic Molecular Weight

205.974526594

IUPAC Name

(1-hydroxy-1-phosphonoethyl)phosphonic acid

Traditional Name

etidronic acid

CAS Registry Number

7414-83-7

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 Key

DBVJJBKOTRCVKF-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Bisphosphonates

Direct Parent

Bisphosphonates

Alternative Parents

Substituents

Bisphosphonate
Organophosphonic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,1-bis(phosphonic acid) (CHEBI:4907 )

Ontology

Physiological effect

Health effect

Observation

Vomiting (HMDB: HMDB0015210)

Circulatory system disorder

Blood and lymphatic system disorder

Hypocalcemia (HMDB: HMDB0015210)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015210)
Cell membrane (HMDB: HMDB0015210)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0015210)

Source

Exogenous

Exogenous (HMDB: HMDB0015210)

Process

Not Available

Role

Industrial application

Bone density conservation agent (HMDB: HMDB0015210)
Antineoplastic agent (HMDB: HMDB0015210)

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0015210)

Food and nutrition

Food and nutrition (HMDB: HMDB0015210)

Indirect biological role

Chelator (HMDB: HMDB0015210)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	11.5 g/L	Not Available
LogP	-3.8	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.5 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-2.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	0.7	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.51 m³·mol⁻¹	ChemAxon
Polarizability	13.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.177	31661259
DarkChem	[M-H]-	135.302	31661259
DeepCCS	[M+H]+	123.43	30932474
DeepCCS	[M-H]-	119.563	30932474
DeepCCS	[M-2H]-	156.991	30932474
DeepCCS	[M+Na]+	132.467	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	147.0	32859911
AllCCS	[M+Na]+	148.0	32859911
AllCCS	[M-H]-	131.7	32859911
AllCCS	[M+Na-2H]-	133.7	32859911
AllCCS	[M+HCOO]-	136.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etidronic acid	CC(O)(P(O)(O)=O)P(O)(O)=O	3515.6	Standard polar	33892256
Etidronic acid	CC(O)(P(O)(O)=O)P(O)(O)=O	1639.4	Standard non polar	33892256
Etidronic acid	CC(O)(P(O)(O)=O)P(O)(O)=O	1745.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Etidronic acid,1TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	1981.2	Semi standard non polar	33892256
Etidronic acid,1TMS,isomer #2	CC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	1923.8	Semi standard non polar	33892256
Etidronic acid,2TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	1942.8	Semi standard non polar	33892256
Etidronic acid,2TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	1802.5	Standard non polar	33892256
Etidronic acid,2TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2370.9	Standard polar	33892256
Etidronic acid,2TMS,isomer #2	CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1892.0	Semi standard non polar	33892256
Etidronic acid,2TMS,isomer #2	CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1798.6	Standard non polar	33892256
Etidronic acid,2TMS,isomer #2	CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2294.0	Standard polar	33892256
Etidronic acid,2TMS,isomer #3	CC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1944.4	Semi standard non polar	33892256
Etidronic acid,2TMS,isomer #3	CC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1829.9	Standard non polar	33892256
Etidronic acid,2TMS,isomer #3	CC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2264.0	Standard polar	33892256
Etidronic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1894.4	Semi standard non polar	33892256
Etidronic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1839.4	Standard non polar	33892256
Etidronic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2201.2	Standard polar	33892256
Etidronic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1917.8	Semi standard non polar	33892256
Etidronic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1888.2	Standard non polar	33892256
Etidronic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2151.1	Standard polar	33892256
Etidronic acid,3TMS,isomer #3	CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1861.7	Semi standard non polar	33892256
Etidronic acid,3TMS,isomer #3	CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1877.7	Standard non polar	33892256
Etidronic acid,3TMS,isomer #3	CC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2141.0	Standard polar	33892256
Etidronic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1915.3	Semi standard non polar	33892256
Etidronic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1902.6	Standard non polar	33892256
Etidronic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2062.5	Standard polar	33892256
Etidronic acid,4TMS,isomer #2	CC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1867.0	Semi standard non polar	33892256
Etidronic acid,4TMS,isomer #2	CC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1937.3	Standard non polar	33892256
Etidronic acid,4TMS,isomer #2	CC(O)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2029.2	Standard polar	33892256
Etidronic acid,5TMS,isomer #1	CC(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)C	1957.9	Semi standard non polar	33892256
Etidronic acid,5TMS,isomer #1	CC(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)C	1980.6	Standard non polar	33892256
Etidronic acid,5TMS,isomer #1	CC(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)C	1921.8	Standard polar	33892256
Etidronic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O	2248.7	Semi standard non polar	33892256
Etidronic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O	2173.0	Semi standard non polar	33892256
Etidronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2400.1	Semi standard non polar	33892256
Etidronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2232.9	Standard non polar	33892256
Etidronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2625.5	Standard polar	33892256
Etidronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O)O	2401.3	Semi standard non polar	33892256
Etidronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O)O	2255.6	Standard non polar	33892256
Etidronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(C)(O)P(=O)(O)O	2554.3	Standard polar	33892256
Etidronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2353.7	Semi standard non polar	33892256
Etidronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2243.8	Standard non polar	33892256
Etidronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)C(C)(O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2602.1	Standard polar	33892256
Etidronic acid,3TBDMS,isomer #1	CC(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)C	2540.3	Semi standard non polar	33892256
Etidronic acid,3TBDMS,isomer #1	CC(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)C	2412.6	Standard non polar	33892256
Etidronic acid,3TBDMS,isomer #1	CC(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)C	2552.5	Standard polar	33892256
Etidronic acid,3TBDMS,isomer #2	CC(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)C	2562.9	Semi standard non polar	33892256
Etidronic acid,3TBDMS,isomer #2	CC(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)C	2447.4	Standard non polar	33892256
Etidronic acid,3TBDMS,isomer #2	CC(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)C	2508.4	Standard polar	33892256
Etidronic acid,3TBDMS,isomer #3	CC(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)C	2495.6	Semi standard non polar	33892256
Etidronic acid,3TBDMS,isomer #3	CC(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)C	2457.4	Standard non polar	33892256
Etidronic acid,3TBDMS,isomer #3	CC(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)C	2514.0	Standard polar	33892256
Etidronic acid,4TBDMS,isomer #1	CC(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)C	2721.7	Semi standard non polar	33892256
Etidronic acid,4TBDMS,isomer #1	CC(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)C	2574.0	Standard non polar	33892256
Etidronic acid,4TBDMS,isomer #1	CC(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)C	2463.8	Standard polar	33892256
Etidronic acid,4TBDMS,isomer #2	CC(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)C	2664.3	Semi standard non polar	33892256
Etidronic acid,4TBDMS,isomer #2	CC(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)C	2583.7	Standard non polar	33892256
Etidronic acid,4TBDMS,isomer #2	CC(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)C	2428.8	Standard polar	33892256
Etidronic acid,5TBDMS,isomer #1	CC(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)C	2883.3	Semi standard non polar	33892256
Etidronic acid,5TBDMS,isomer #1	CC(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)C	2747.7	Standard non polar	33892256
Etidronic acid,5TBDMS,isomer #1	CC(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)C	2420.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etidronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9310000000-2caef035e19867df64bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etidronic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9540000000-38ec250196bc1c488215	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etidronic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOF	splash10-0a4i-0090000000-a9f75f8364e22febc69e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOF	splash10-0a4i-0190000000-7e7c121eec680994473e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOF	splash10-0a4i-0390000000-f6ab7574deae5f44d8b4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOF	splash10-08j0-9620000000-0618a9cfbf1724258f3b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Etidronic acid LC-ESI-QQ , negative-QTOF	splash10-03di-9100000000-cfaba7073e26e33fa329	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 10V, Positive-QTOF	splash10-0a6r-0960000000-dc95e917c594d7c69a00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 20V, Positive-QTOF	splash10-0560-6900000000-42d2a2563e015073e66b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 40V, Positive-QTOF	splash10-001i-9300000000-995ddbe23b852a05ae3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 10V, Negative-QTOF	splash10-0udr-2980000000-d59d8cb7d24ab907283d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 20V, Negative-QTOF	splash10-0fni-4920000000-15809f5e174b6322f374	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 40V, Negative-QTOF	splash10-0059-9100000000-9b55901243a14d80a6f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 10V, Positive-QTOF	splash10-0a4i-1910000000-38d2c6a97af6630a8fa3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 20V, Positive-QTOF	splash10-053r-9470000000-42c471e70e6c11b7b6d9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 40V, Positive-QTOF	splash10-001i-9000000000-92dadebcb6c35ccc4a68	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 10V, Negative-QTOF	splash10-014i-0900000000-72d943e9ef38c579f95a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 20V, Negative-QTOF	splash10-03di-9200000000-57c7611567781ad9597a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidronic acid 40V, Negative-QTOF	splash10-03di-9000000000-fcbb693760d15d6e4929	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01077	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01077	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01077

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001018

KNApSAcK ID

Not Available

Chemspider ID

3189

KEGG Compound ID

C07736

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Etidronic_acid

METLIN ID

Not Available

PubChem Compound

3305

PDB ID

911

ChEBI ID

4907

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not 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

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

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 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Etidronic acid (HMDB0015210)

MOL for HMDB0015210 (Etidronic acid)

3D MOL for HMDB0015210 (Etidronic acid)

3D SDF for HMDB0015210 (Etidronic acid)

3D-SDF for HMDB0015210 (Etidronic acid)

PDB for HMDB0015210 (Etidronic acid)

3D PDB for HMDB0015210 (Etidronic acid)

SMILES for HMDB0015210 (Etidronic acid)

INCHI for HMDB0015210 (Etidronic acid)

Structure for HMDB0015210 (Etidronic acid)

3D Structure for HMDB0015210 (Etidronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References