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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-17 15:35:22 UTC

Update Date

2020-02-26 21:23:36 UTC

HMDB ID

HMDB0001915

Secondary Accession Numbers

HMDB01915

Metabolite Identification

Common Name

Alendronic acid

Description

Alendronic acid, also known as alendronate or acido alendronico, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. In humans, alendronic acid is involved in the alendronate action pathway. Alendronic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make alendronic acid a potential biomarker for the consumption of these foods. Alendronic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Alendronic acid.

Structure

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

630
  Mrv0541 02231214502D          

 14 13  0  0  0  0            999 V2000
    4.2365   -0.4851    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001915

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

> <INCHI_KEY>
OGSPWJRAVKPPFI-UHFFFAOYSA-N

> <FORMULA>
C4H13NO7P2

> <MOLECULAR_WEIGHT>
249.096

> <EXACT_MASS>
249.016724799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.397350940053858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.190998026971535

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.453334585346659

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.690481352011787

> <JCHEM_PKA_STRONGEST_BASIC>
9.910686092584644

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
47.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alendronate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 630                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0       7.908  -0.906   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0       5.241  -2.446   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       7.344  -3.009   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.242  -0.136   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.678  -2.239   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.907  -3.216   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.471  -1.112   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.908   0.634   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.241  -3.986   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.471   3.508   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.574  -1.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.804  -0.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.804   1.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.471   1.968   0.000  0.00  0.00           C+0
CONECT    1    4    5    8   11                                             
CONECT    2    6    7    9   11                                             
CONECT    3   11                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10   14                                                            
CONECT   11    1    2    3   12                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0001915
HETATM    1  N1  UNL     1       3.559   0.259   0.143  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.878  -0.992  -0.089  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.454  -0.745  -0.532  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.669   0.025   0.511  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.736   0.234   0.001  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.636   0.964  -1.196  1.00  0.00           O  
HETATM    7  P1  UNL     1      -1.586   1.339   1.189  1.00  0.00           P  
HETATM    8  O2  UNL     1      -2.089   0.602   2.379  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.428   2.520   1.603  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.875   2.056   0.338  1.00  0.00           O  
HETATM   11  P2  UNL     1      -1.634  -1.285  -0.249  1.00  0.00           P  
HETATM   12  O5  UNL     1      -0.983  -2.486   0.395  1.00  0.00           O  
HETATM   13  O6  UNL     1      -3.221  -1.211   0.385  1.00  0.00           O  
HETATM   14  O7  UNL     1      -1.824  -1.653  -1.909  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.623   0.781  -0.756  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.187   0.804   0.929  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.390  -1.508  -0.927  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.938  -1.661   0.792  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.922  -1.701  -0.709  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.479  -0.167  -1.458  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.096   1.017   0.714  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.599  -0.539   1.456  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.548   0.376  -1.980  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.851   3.424   1.519  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.449   2.616  -0.380  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.602  -2.129   0.204  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.330  -0.940  -2.373  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    7   11
CONECT    6   23
CONECT    7    8    8    9   10
CONECT    9   24
CONECT   10   25
CONECT   11   12   12   13   14
CONECT   13   26
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4-Amino-1-hydroxybutylidene)bisphosphonic acid	ChEBI
Acide alendronique	ChEBI
Acido alendronico	ChEBI
Acidum alendronicum	ChEBI
Alendronate	ChEBI
(4-Amino-1-hydroxybutylidene)bisphosphonate	Generator
4-Amino-1-hydroxybutylidene 1,1-biphosphonate	MeSH
Alendronate monosodium salt, trihydrate	MeSH
Alendronate sodium	MeSH
Aminohydroxybutane bisphosphonate	MeSH
Fosamax	MeSH
Alendronate sodium hydrate	HMDB
Sodium, alendronate	MeSH, HMDB
4 amino 1 Hydroxybutylidene 1,1 biphosphonate	MeSH, HMDB
Bisphosphonate, aminohydroxybutane	MeSH, HMDB

Chemical Formula

C₄H₁₃NO₇P₂

Average Molecular Weight

249.096

Monoisotopic Molecular Weight

249.016724799

IUPAC Name

(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

Traditional Name

alendronate

CAS Registry Number

66376-36-1

SMILES

NCCCC(O)(P(O)(O)=O)P(O)(O)=O

InChI Identifier

InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

InChI Key

OGSPWJRAVKPPFI-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 nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary amino compound (CHEBI:2567 )
1,1-bis(phosphonic acid) (CHEBI:2567 )

Ontology

Not Available

Intestine (HMDB: HMDB0001915)
Prostate (HMDB: HMDB0001915)

Cellular substructure

Cytoplasm (HMDB: HMDB0001915)
Membrane (HMDB: HMDB0001915)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001915)

Parenteral

Intravenous (HMDB: HMDB0001915)

Source

Exogenous

Exogenous (HMDB: HMDB0001915)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0001915)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Alendronate Action Pathway (HMDB: HMDB0001915)
Alendronate Action Pathway (PathBank: SMP0000095)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001915)

Bone density conservation agent (HMDB: HMDB0001915)

Biological role

Modulator

Inhibitor

EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor (HMDB: HMDB0001915)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16.9 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	0.69	ChemAxon
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	47.37 m³·mol⁻¹	ChemAxon
Polarizability	19.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	153.267	31661259
DarkChem	[M-H]-	147.12	31661259
AllCCS	[M+H]+	150.676	32859911
AllCCS	[M-H]-	141.196	32859911
DeepCCS	[M+H]+	139.537	30932474
DeepCCS	[M-H]-	135.949	30932474
DeepCCS	[M-2H]-	172.626	30932474
DeepCCS	[M+Na]+	148.165	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	141.2	32859911
AllCCS	[M+Na-2H]-	142.3	32859911
AllCCS	[M+HCOO]-	143.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alendronic acid	NCCCC(O)(P(O)(O)=O)P(O)(O)=O	3311.5	Standard polar	33892256
Alendronic acid	NCCCC(O)(P(O)(O)=O)P(O)(O)=O	2215.6	Standard non polar	33892256
Alendronic acid	NCCCC(O)(P(O)(O)=O)P(O)(O)=O	2359.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alendronic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O	2323.4	Semi standard non polar	33892256
Alendronic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O	2302.8	Semi standard non polar	33892256
Alendronic acid,1TMS,isomer #3	C[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O	2371.8	Semi standard non polar	33892256
Alendronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2312.9	Semi standard non polar	33892256
Alendronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2133.9	Standard non polar	33892256
Alendronic acid,2TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3261.0	Standard polar	33892256
Alendronic acid,2TMS,isomer #2	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2449.3	Semi standard non polar	33892256
Alendronic acid,2TMS,isomer #2	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2272.4	Standard non polar	33892256
Alendronic acid,2TMS,isomer #2	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	3335.1	Standard polar	33892256
Alendronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN)P(=O)(O)O	2309.4	Semi standard non polar	33892256
Alendronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN)P(=O)(O)O	2166.0	Standard non polar	33892256
Alendronic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN)P(=O)(O)O	3171.9	Standard polar	33892256
Alendronic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O[Si](C)(C)C	2283.2	Semi standard non polar	33892256
Alendronic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O[Si](C)(C)C	2168.0	Standard non polar	33892256
Alendronic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O[Si](C)(C)C	3138.5	Standard polar	33892256
Alendronic acid,2TMS,isomer #5	C[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2438.5	Semi standard non polar	33892256
Alendronic acid,2TMS,isomer #5	C[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2304.6	Standard non polar	33892256
Alendronic acid,2TMS,isomer #5	C[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3209.6	Standard polar	33892256
Alendronic acid,2TMS,isomer #6	C[Si](C)(C)N(CCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C	2500.0	Semi standard non polar	33892256
Alendronic acid,2TMS,isomer #6	C[Si](C)(C)N(CCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C	2397.6	Standard non polar	33892256
Alendronic acid,2TMS,isomer #6	C[Si](C)(C)N(CCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C	3497.8	Standard polar	33892256
Alendronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2282.5	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2190.5	Standard non polar	33892256
Alendronic acid,3TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2999.2	Standard polar	33892256
Alendronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2302.2	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2201.2	Standard non polar	33892256
Alendronic acid,3TMS,isomer #2	C[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3004.3	Standard polar	33892256
Alendronic acid,3TMS,isomer #3	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2396.8	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #3	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2320.5	Standard non polar	33892256
Alendronic acid,3TMS,isomer #3	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3008.0	Standard polar	33892256
Alendronic acid,3TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2570.9	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2416.0	Standard non polar	33892256
Alendronic acid,3TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	3225.3	Standard polar	33892256
Alendronic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2260.9	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2229.6	Standard non polar	33892256
Alendronic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2925.8	Standard polar	33892256
Alendronic acid,3TMS,isomer #6	C[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2397.4	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #6	C[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2364.2	Standard non polar	33892256
Alendronic acid,3TMS,isomer #6	C[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2900.9	Standard polar	33892256
Alendronic acid,3TMS,isomer #7	C[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2373.6	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #7	C[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2353.8	Standard non polar	33892256
Alendronic acid,3TMS,isomer #7	C[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2954.1	Standard polar	33892256
Alendronic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2569.5	Semi standard non polar	33892256
Alendronic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2446.3	Standard non polar	33892256
Alendronic acid,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	3154.5	Standard polar	33892256
Alendronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2279.6	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2251.5	Standard non polar	33892256
Alendronic acid,4TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2806.2	Standard polar	33892256
Alendronic acid,4TMS,isomer #2	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2360.9	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #2	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2334.8	Standard non polar	33892256
Alendronic acid,4TMS,isomer #2	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2784.2	Standard polar	33892256
Alendronic acid,4TMS,isomer #3	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2382.4	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #3	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2367.5	Standard non polar	33892256
Alendronic acid,4TMS,isomer #3	C[Si](C)(C)NCCCC(O[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2736.2	Standard polar	33892256
Alendronic acid,4TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2519.8	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2423.8	Standard non polar	33892256
Alendronic acid,4TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2952.1	Standard polar	33892256
Alendronic acid,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2215.7	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2283.1	Standard non polar	33892256
Alendronic acid,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2725.1	Standard polar	33892256
Alendronic acid,4TMS,isomer #6	C[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2339.2	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #6	C[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2386.4	Standard non polar	33892256
Alendronic acid,4TMS,isomer #6	C[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2741.2	Standard polar	33892256
Alendronic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2551.7	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2458.9	Standard non polar	33892256
Alendronic acid,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O	2884.8	Standard polar	33892256
Alendronic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2506.5	Semi standard non polar	33892256
Alendronic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2446.6	Standard non polar	33892256
Alendronic acid,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2942.7	Standard polar	33892256
Alendronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2271.4	Semi standard non polar	33892256
Alendronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2305.3	Standard non polar	33892256
Alendronic acid,5TMS,isomer #1	C[Si](C)(C)OC(CCCN)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2640.4	Standard polar	33892256
Alendronic acid,5TMS,isomer #2	C[Si](C)(C)NCCCC(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	2356.8	Semi standard non polar	33892256
Alendronic acid,5TMS,isomer #2	C[Si](C)(C)NCCCC(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	2385.0	Standard non polar	33892256
Alendronic acid,5TMS,isomer #2	C[Si](C)(C)NCCCC(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	2547.5	Standard polar	33892256
Alendronic acid,5TMS,isomer #3	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2495.1	Semi standard non polar	33892256
Alendronic acid,5TMS,isomer #3	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2435.3	Standard non polar	33892256
Alendronic acid,5TMS,isomer #3	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2758.0	Standard polar	33892256
Alendronic acid,5TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2529.4	Semi standard non polar	33892256
Alendronic acid,5TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2470.8	Standard non polar	33892256
Alendronic acid,5TMS,isomer #4	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2697.4	Standard polar	33892256
Alendronic acid,5TMS,isomer #5	C[Si](C)(C)NCCCC(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	2308.6	Semi standard non polar	33892256
Alendronic acid,5TMS,isomer #5	C[Si](C)(C)NCCCC(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	2420.0	Standard non polar	33892256
Alendronic acid,5TMS,isomer #5	C[Si](C)(C)NCCCC(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	2526.6	Standard polar	33892256
Alendronic acid,5TMS,isomer #6	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2490.6	Semi standard non polar	33892256
Alendronic acid,5TMS,isomer #6	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2471.9	Standard non polar	33892256
Alendronic acid,5TMS,isomer #6	C[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2737.4	Standard polar	33892256
Alendronic acid,6TMS,isomer #1	C[Si](C)(C)NCCCC(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	2357.7	Semi standard non polar	33892256
Alendronic acid,6TMS,isomer #1	C[Si](C)(C)NCCCC(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	2434.4	Standard non polar	33892256
Alendronic acid,6TMS,isomer #1	C[Si](C)(C)NCCCC(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	2377.3	Standard polar	33892256
Alendronic acid,6TMS,isomer #2	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2513.6	Semi standard non polar	33892256
Alendronic acid,6TMS,isomer #2	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2475.9	Standard non polar	33892256
Alendronic acid,6TMS,isomer #2	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2545.3	Standard polar	33892256
Alendronic acid,6TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2476.7	Semi standard non polar	33892256
Alendronic acid,6TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2497.4	Standard non polar	33892256
Alendronic acid,6TMS,isomer #3	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CCCN([Si](C)(C)C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2527.9	Standard polar	33892256
Alendronic acid,7TMS,isomer #1	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[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	2536.5	Semi standard non polar	33892256
Alendronic acid,7TMS,isomer #1	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[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	2532.3	Standard non polar	33892256
Alendronic acid,7TMS,isomer #1	C[Si](C)(C)OC(CCCN([Si](C)(C)C)[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	2415.4	Standard polar	33892256
Alendronic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O	2564.0	Semi standard non polar	33892256
Alendronic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O	2535.0	Semi standard non polar	33892256
Alendronic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O	2637.3	Semi standard non polar	33892256
Alendronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2780.5	Semi standard non polar	33892256
Alendronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2516.7	Standard non polar	33892256
Alendronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3414.1	Standard polar	33892256
Alendronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2930.1	Semi standard non polar	33892256
Alendronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2653.5	Standard non polar	33892256
Alendronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3442.9	Standard polar	33892256
Alendronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN)P(=O)(O)O	2763.5	Semi standard non polar	33892256
Alendronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN)P(=O)(O)O	2533.4	Standard non polar	33892256
Alendronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN)P(=O)(O)O	3368.2	Standard polar	33892256
Alendronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O[Si](C)(C)C(C)(C)C	2745.7	Semi standard non polar	33892256
Alendronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O[Si](C)(C)C(C)(C)C	2541.4	Standard non polar	33892256
Alendronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O)O[Si](C)(C)C(C)(C)C	3352.0	Standard polar	33892256
Alendronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2912.6	Semi standard non polar	33892256
Alendronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2681.9	Standard non polar	33892256
Alendronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3426.2	Standard polar	33892256
Alendronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C(C)(C)C	2945.1	Semi standard non polar	33892256
Alendronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C(C)(C)C	2746.4	Standard non polar	33892256
Alendronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC(O)(P(=O)(O)O)P(=O)(O)O)[Si](C)(C)C(C)(C)C	3602.2	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2944.3	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2686.5	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3249.6	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2946.0	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2694.6	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCCN)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3235.8	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3107.1	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2835.7	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3293.9	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3212.9	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2923.7	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3447.5	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2901.2	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2710.6	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3197.6	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3111.2	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2862.9	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3247.2	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3081.5	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2868.9	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(O)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3283.1	Standard polar	33892256
Alendronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3209.9	Semi standard non polar	33892256
Alendronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	2945.7	Standard non polar	33892256
Alendronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3446.9	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(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	3099.4	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(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	2819.8	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(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	3090.5	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3252.1	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2936.4	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3140.5	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3267.5	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2955.8	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3089.3	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3377.7	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3049.6	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3277.5	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3033.0	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2832.1	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3040.6	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(O)(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	3226.1	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(O)(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	2966.3	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(O)(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	3115.4	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3385.3	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3061.2	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O	3253.4	Standard polar	33892256
Alendronic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3363.1	Semi standard non polar	33892256
Alendronic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3069.3	Standard non polar	33892256
Alendronic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3301.9	Standard polar	33892256
Alendronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(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	3254.9	Semi standard non polar	33892256
Alendronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(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	2961.5	Standard non polar	33892256
Alendronic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN)(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	3017.3	Standard polar	33892256
Alendronic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)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	3389.7	Semi standard non polar	33892256
Alendronic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)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	3050.8	Standard non polar	33892256
Alendronic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(O[Si](C)(C)C(C)(C)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	2993.4	Standard polar	33892256
Alendronic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3542.1	Semi standard non polar	33892256
Alendronic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3152.0	Standard non polar	33892256
Alendronic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3156.7	Standard polar	33892256
Alendronic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3558.3	Semi standard non polar	33892256
Alendronic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3168.5	Standard non polar	33892256
Alendronic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3113.7	Standard polar	33892256
Alendronic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(O)(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	3357.5	Semi standard non polar	33892256
Alendronic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(O)(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	3055.9	Standard non polar	33892256
Alendronic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC(O)(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	2980.2	Standard polar	33892256
Alendronic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[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	3516.2	Semi standard non polar	33892256
Alendronic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[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	3164.5	Standard non polar	33892256
Alendronic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CCCN([Si](C)(C)C(C)(C)C)[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	3143.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alendronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9010000000-6b540b3cfe12455ee047	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alendronic acid GC-MS (1 TMS) - 70eV, Positive	splash10-001i-9020000000-f4a0f6418448b2108371	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alendronic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alendronic 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 - Alendronic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-014i-2930000000-99692afb4ed253251947	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alendronic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-001i-0900000000-d2c07307d66e1c7d52e8	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alendronic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0kdl-9500000000-c82a6e6e898154627c7d	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 10V, Positive-QTOF	splash10-0ue9-0590000000-ed1b4585584330309b42	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 20V, Positive-QTOF	splash10-0uyi-4900000000-42101c55bda7e112b2af	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 40V, Positive-QTOF	splash10-001i-9330000000-8ac66f69531027a0950f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 10V, Negative-QTOF	splash10-00kb-2590000000-2c9bde6c398541c5cb71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 20V, Negative-QTOF	splash10-017i-6950000000-d1f8822b01485883083d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 40V, Negative-QTOF	splash10-003r-9000000000-7b5e5c1f9b218640040b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 10V, Negative-QTOF	splash10-0002-0090000000-0b08500c08babf97a735	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 20V, Negative-QTOF	splash10-005a-9050000000-04116055e92ba5f8a66f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 40V, Negative-QTOF	splash10-03gi-9000000000-8274f2b488ab919859ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 10V, Positive-QTOF	splash10-0udi-0090000000-eb3a6c3bae79932540c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 20V, Positive-QTOF	splash10-0udi-0190000000-7b88a34c07f93b4e4779	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alendronic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-12b406fbd4d8f99b2d4d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Intestine
Prostate

Pathways

Name	SMPDB/PathBank	KEGG
Alendronate Action Pathway		Not Available

Normal Concentrations

Not Available

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

DB00630

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022734

KNApSAcK ID

Not Available

Chemspider ID

2004

KEGG Compound ID

C07752

BioCyc ID

ALENDRONATE

BiGG ID

Not Available

Wikipedia Link

Alendronic_acid

METLIN ID

818

PubChem Compound

2088

PDB ID

Not Available

ChEBI ID

2567

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

Virtanen SS, Vaananen HK, Harkonen PL, Lakkakorpi PT: Alendronate inhibits invasion of PC-3 prostate cancer cells by affecting the mevalonate pathway. Cancer Res. 2002 May 1;62(9):2708-14. [PubMed:11980672 ]
Ezra A, Hoffman A, Breuer E, Alferiev IS, Monkkonen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, Tormalehto S, Amidon GL, Golomb G: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem. 2000 Oct 5;43(20):3641-52. [PubMed:11020278 ]
Cremers SC, van Hogezand R, Banffer D, den Hartigh J, Vermeij P, Papapoulos SE, Hamdy NA: Absorption of the oral bisphosphonate alendronate in osteoporotic patients with Crohn's disease. Osteoporos Int. 2005 Dec;16(12):1727-30. Epub 2005 Jun 15. [PubMed:15959617 ]
Sarno M, Sarno L, Baylink D, Drinkwater B, Farley S, Kleerekoper M, Lang R, Lappe J, Licata A, McClung M, Miller P, Nattrass S, Recker R, Schwartz EN, Tucci JR, Wolf S, Powell H, Tjersland G, Warnick GR: Excretion of sweat and urine pyridinoline crosslinks in healthy controls and subjects with established metabolic bone disease. Clin Chem Lab Med. 2001 Mar;39(3):223-8. [PubMed:11350019 ]
Rossini M, Gatti D, Isaia G, Sartori L, Braga V, Adami S: Effects of oral alendronate in elderly patients with osteoporosis and mild primary hyperparathyroidism. J Bone Miner Res. 2001 Jan;16(1):113-9. [PubMed:11149474 ]
Makowski GS, Ramsby ML: Autoactivation profiles of calcium-dependent matrix metalloproteinase-2 and -9 in inflammatory synovial fluid: effect of pyrophosphate and bisphosphonates. Clin Chim Acta. 2005 Aug;358(1-2):182-91. [PubMed:15921672 ]
Yalcin F, Gurgan S, Gurgan T: The effect of menopause, hormone replacement therapy (HRT), alendronate (ALN), and calcium supplements on saliva. J Contemp Dent Pract. 2005 May 15;6(2):10-7. [PubMed:15915200 ]
Rudge S, Hailwood S, Horne A, Lucas J, Wu F, Cundy T: Effects of once-weekly oral alendronate on bone in children on glucocorticoid treatment. Rheumatology (Oxford). 2005 Jun;44(6):813-8. Epub 2005 Feb 3. [PubMed:15695300 ]
Ravn P, Thompson DE, Ross PD, Christiansen C: Biochemical markers for prediction of 4-year response in bone mass during bisphosphonate treatment for prevention of postmenopausal osteoporosis. Bone. 2003 Jul;33(1):150-8. [PubMed:12919710 ]
Chesnut CH 3rd, Harris ST: Short-term effect of alendronate on bone mass and bone remodeling in postmenopausal women. Osteoporos Int. 1993;3 Suppl 3:S17-9. [PubMed:8298198 ]
Yun MH, Kwon KI: High-performance liquid chromatography method for determining alendronate sodium in human plasma by detecting fluorescence: application to a pharmacokinetic study in humans. J Pharm Biomed Anal. 2006 Jan 23;40(1):168-72. Epub 2005 Aug 10. [PubMed:16095861 ]

Showing metabocard for Alendronic acid (HMDB0001915)

MOL for HMDB0001915 (Alendronic acid)

3D MOL for HMDB0001915 (Alendronic acid)

3D SDF for HMDB0001915 (Alendronic acid)

3D-SDF for HMDB0001915 (Alendronic acid)

PDB for HMDB0001915 (Alendronic acid)

3D PDB for HMDB0001915 (Alendronic acid)

SMILES for HMDB0001915 (Alendronic acid)

INCHI for HMDB0001915 (Alendronic acid)

Structure for HMDB0001915 (Alendronic acid)

3D Structure for HMDB0001915 (Alendronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra