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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:52:07 UTC

Update Date

2021-09-26 23:01:04 UTC

HMDB ID

HMDB0249923

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aminobutane bisphosphonate

Description

Aminobutane bisphosphonate, also known as abutbp, belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Based on a literature review a significant number of articles have been published on Aminobutane bisphosphonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminobutane bisphosphonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminobutane bisphosphonate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112108522D          

 13 12  0  0  0  0            999 V2000
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249923

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(N)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO6P2/c1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3,5H2,1H3,(H2,6,7,8)(H2,9,10,11)

> <INCHI_KEY>
XLIREHXMRXKQIV-UHFFFAOYSA-N

> <FORMULA>
C4H13NO6P2

> <MOLECULAR_WEIGHT>
233.097

> <EXACT_MASS>
233.021811139

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.397849143728934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.878030560091053

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.05255564374699073

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7966183666060198

> <JCHEM_PKA_STRONGEST_BASIC>
10.25185457713053

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
45.445100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-1-phosphonobutylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0       1.540  -3.080   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.080  -3.080   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   10                                             
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aminobutane bisphosphonic acid	Generator
AButBP	HMDB
Aminobutane 1,1-diphosphonate	HMDB
Aminobutylidene diphosphonate	HMDB

Chemical Formula

C₄H₁₃NO₆P₂

Average Molecular Weight

233.097

Monoisotopic Molecular Weight

233.021811139

IUPAC Name

(1-amino-1-phosphonobutyl)phosphonic acid

Traditional Name

1-amino-1-phosphonobutylphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCC(N)(P(O)(O)=O)P(O)(O)=O

InChI Identifier

InChI=1S/C4H13NO6P2/c1-2-3-4(5,12(6,7)8)13(9,10)11/h2-3,5H2,1H3,(H2,6,7,8)(H2,9,10,11)

InChI Key

XLIREHXMRXKQIV-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
Organophosphorus compound
Organonitrogen compound
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.77	ALOGPS
logP	-2.9	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-0.8	ChemAxon
pKa (Strongest Basic)	10.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.45 m³·mol⁻¹	ChemAxon
Polarizability	18.4 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
DeepCCS	[M+H]+	139.136	30932474
DeepCCS	[M-H]-	135.369	30932474
DeepCCS	[M-2H]-	172.245	30932474
DeepCCS	[M+Na]+	147.783	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	139.4	32859911
AllCCS	[M+Na-2H]-	140.8	32859911
AllCCS	[M+HCOO]-	142.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminobutane bisphosphonate	CCCC(N)(P(O)(O)=O)P(O)(O)=O	3397.0	Standard polar	33892256
Aminobutane bisphosphonate	CCCC(N)(P(O)(O)=O)P(O)(O)=O	1776.6	Standard non polar	33892256
Aminobutane bisphosphonate	CCCC(N)(P(O)(O)=O)P(O)(O)=O	2088.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminobutane bisphosphonate,1TMS,isomer #1	CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2058.8	Semi standard non polar	33892256
Aminobutane bisphosphonate,1TMS,isomer #1	CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	1864.3	Standard non polar	33892256
Aminobutane bisphosphonate,1TMS,isomer #1	CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	3606.0	Standard polar	33892256
Aminobutane bisphosphonate,1TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2160.4	Semi standard non polar	33892256
Aminobutane bisphosphonate,1TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	1859.7	Standard non polar	33892256
Aminobutane bisphosphonate,1TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	3213.6	Standard polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2035.6	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1938.0	Standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3208.2	Standard polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #2	CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2067.4	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #2	CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1939.2	Standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #2	CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3263.1	Standard polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #3	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2167.0	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #3	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	1916.6	Standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #3	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2779.8	Standard polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2223.4	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	2072.3	Standard non polar	33892256
Aminobutane bisphosphonate,2TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O	3020.6	Standard polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2026.5	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1983.7	Standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3034.6	Standard polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2116.5	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	1957.3	Standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2563.4	Standard polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #3	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2143.5	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #3	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1975.9	Standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #3	CCCC(N[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2521.3	Standard polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2216.1	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2098.2	Standard non polar	33892256
Aminobutane bisphosphonate,3TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C	2685.2	Standard polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #1	CCCC(N)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2024.9	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #1	CCCC(N)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2033.3	Standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #1	CCCC(N)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2910.4	Standard polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2114.2	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2031.7	Standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #2	CCCC(N[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2385.3	Standard polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #3	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2171.0	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #3	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2101.8	Standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #3	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	2497.1	Standard polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2189.1	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2137.7	Standard non polar	33892256
Aminobutane bisphosphonate,4TMS,isomer #4	CCCC(N([Si](C)(C)C)[Si](C)(C)C)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2445.3	Standard polar	33892256
Aminobutane bisphosphonate,5TMS,isomer #1	CCCC(N[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	2144.1	Semi standard non polar	33892256
Aminobutane bisphosphonate,5TMS,isomer #1	CCCC(N[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	2125.1	Standard non polar	33892256
Aminobutane bisphosphonate,5TMS,isomer #1	CCCC(N[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	2188.8	Standard polar	33892256
Aminobutane bisphosphonate,5TMS,isomer #2	CCCC(N([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	2179.7	Semi standard non polar	33892256
Aminobutane bisphosphonate,5TMS,isomer #2	CCCC(N([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	2176.6	Standard non polar	33892256
Aminobutane bisphosphonate,5TMS,isomer #2	CCCC(N([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	2323.3	Standard polar	33892256
Aminobutane bisphosphonate,6TMS,isomer #1	CCCC(N([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	2217.8	Semi standard non polar	33892256
Aminobutane bisphosphonate,6TMS,isomer #1	CCCC(N([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	2275.3	Standard non polar	33892256
Aminobutane bisphosphonate,6TMS,isomer #1	CCCC(N([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	2195.1	Standard polar	33892256
Aminobutane bisphosphonate,1TBDMS,isomer #1	CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2313.6	Semi standard non polar	33892256
Aminobutane bisphosphonate,1TBDMS,isomer #1	CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2080.9	Standard non polar	33892256
Aminobutane bisphosphonate,1TBDMS,isomer #1	CCCC(N)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3785.4	Standard polar	33892256
Aminobutane bisphosphonate,1TBDMS,isomer #2	CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2420.8	Semi standard non polar	33892256
Aminobutane bisphosphonate,1TBDMS,isomer #2	CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2093.9	Standard non polar	33892256
Aminobutane bisphosphonate,1TBDMS,isomer #2	CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3226.0	Standard polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2505.5	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	2333.4	Standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #1	CCCC(N)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	3519.3	Standard polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #2	CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2523.3	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #2	CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2327.2	Standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #2	CCCC(N)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3551.4	Standard polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #3	CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2633.5	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #3	CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	2327.3	Standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #3	CCCC(N[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C	3021.0	Standard polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #4	CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2695.9	Semi standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #4	CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	2471.9	Standard non polar	33892256
Aminobutane bisphosphonate,2TBDMS,isomer #4	CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(P(=O)(O)O)P(=O)(O)O	3107.1	Standard polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #1	CCCC(N)(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	2687.3	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #1	CCCC(N)(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	2498.1	Standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #1	CCCC(N)(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	3425.6	Standard polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #2	CCCC(N[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	2783.6	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #2	CCCC(N[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	2491.1	Standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #2	CCCC(N[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	2904.7	Standard polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #3	CCCC(N[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	2805.2	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #3	CCCC(N[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	2497.0	Standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #3	CCCC(N[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	2870.5	Standard polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #4	CCCC(N([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	2863.3	Semi standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #4	CCCC(N([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	2622.1	Standard non polar	33892256
Aminobutane bisphosphonate,3TBDMS,isomer #4	CCCC(N([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	2975.4	Standard polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #1	CCCC(N)(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	2850.0	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #1	CCCC(N)(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	2637.7	Standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #1	CCCC(N)(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	3314.4	Standard polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #2	CCCC(N[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	2940.2	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #2	CCCC(N[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	2654.2	Standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #2	CCCC(N[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	2772.9	Standard polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #3	CCCC(N([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	2997.4	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #3	CCCC(N([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	2753.9	Standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #3	CCCC(N([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	2868.1	Standard polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #4	CCCC(N([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	3033.0	Semi standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #4	CCCC(N([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	2771.6	Standard non polar	33892256
Aminobutane bisphosphonate,4TBDMS,isomer #4	CCCC(N([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	2815.5	Standard polar	33892256
Aminobutane bisphosphonate,5TBDMS,isomer #1	CCCC(N[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)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3086.9	Semi standard non polar	33892256
Aminobutane bisphosphonate,5TBDMS,isomer #1	CCCC(N[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)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2849.7	Standard non polar	33892256
Aminobutane bisphosphonate,5TBDMS,isomer #1	CCCC(N[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)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2691.4	Standard polar	33892256
Aminobutane bisphosphonate,5TBDMS,isomer #2	CCCC(N([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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3153.5	Semi standard non polar	33892256
Aminobutane bisphosphonate,5TBDMS,isomer #2	CCCC(N([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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2934.5	Standard non polar	33892256
Aminobutane bisphosphonate,5TBDMS,isomer #2	CCCC(N([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[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2773.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminobutane bisphosphonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-8920000000-1cb73832ead817292d78	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminobutane bisphosphonate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 10V, Negative-QTOF	splash10-001i-0090000000-996c40c82114682b4839	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 20V, Negative-QTOF	splash10-01q9-9050000000-4627a9fd830f3c65d501	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 40V, Negative-QTOF	splash10-03di-9000000000-29aa43e14ba820fd2f81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 10V, Positive-QTOF	splash10-001i-3090000000-5edbb5e895e21f8e7dca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 20V, Positive-QTOF	splash10-001i-1390000000-29293f0c1f359acf6e97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminobutane bisphosphonate 40V, Positive-QTOF	splash10-00di-9100000000-6990a25a6e9ed49ca1be	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

148191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169445

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Aminobutane bisphosphonate (HMDB0249923)

MOL for HMDB0249923 (Aminobutane bisphosphonate)

3D MOL for HMDB0249923 (Aminobutane bisphosphonate)

3D SDF for HMDB0249923 (Aminobutane bisphosphonate)

3D-SDF for HMDB0249923 (Aminobutane bisphosphonate)

PDB for HMDB0249923 (Aminobutane bisphosphonate)

3D PDB for HMDB0249923 (Aminobutane bisphosphonate)

SMILES for HMDB0249923 (Aminobutane bisphosphonate)

INCHI for HMDB0249923 (Aminobutane bisphosphonate)

Structure for HMDB0249923 (Aminobutane bisphosphonate)

3D Structure for HMDB0249923 (Aminobutane bisphosphonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra