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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:36:30 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062692

Secondary Accession Numbers

HMDB62692

Metabolite Identification

Common Name

O-phosphonato-L-homoserine(2-)

Description

O-phosphorylhomoserine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). An O-phosphoamino acid in which the amino acid specified is homoserine. O-phosphorylhomoserine is a very strong basic compound (based on its pKa). O-phosphorylhomoserine exists in all living organisms, ranging from bacteria to humans.

Structure

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

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       2.310   6.668   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       3.080   8.002   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.976   7.438   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.644   5.898   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10   12                                                  
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
O-Phosphorylhomoserines	ChEBI
O-Phosphohomoserine	MeSH, HMDB
O-Phosphohomoserine, (DL)-isomer	MeSH, HMDB
Homoserine phosphate	MeSH, HMDB

Chemical Formula

C₄H₁₀NO₆P

Average Molecular Weight

199.099

Monoisotopic Molecular Weight

199.024574044

IUPAC Name

2-amino-4-(phosphonooxy)butanoic acid

Traditional Name

O-phosphorylhomoserine

CAS Registry Number

Not Available

SMILES

NC(CCOP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)

InChI Key

FXDNYOANAXWZHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acid
Alkyl phosphate
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

O-phosphoamino acid (CHEBI:21969 )
homoserine derivative (CHEBI:21969 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062692)

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	26.7 g/l	ALOGPS
LogP	-1.27	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-3.2	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.78 m³·mol⁻¹	ChemAxon
Polarizability	16.01 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]+	129.366	30932474
DeepCCS	[M-H]-	125.534	30932474
DeepCCS	[M-2H]-	163.209	30932474
DeepCCS	[M+Na]+	138.502	30932474
AllCCS	[M+H]+	142.9	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.3	32859911
AllCCS	[M-H]-	134.9	32859911
AllCCS	[M+Na-2H]-	136.4	32859911
AllCCS	[M+HCOO]-	138.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-phosphonato-L-homoserine(2-)	NC(CCOP(O)(O)=O)C(O)=O	2443.7	Standard polar	33892256
O-phosphonato-L-homoserine(2-)	NC(CCOP(O)(O)=O)C(O)=O	1623.4	Standard non polar	33892256
O-phosphonato-L-homoserine(2-)	NC(CCOP(O)(O)=O)C(O)=O	2018.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-phosphonato-L-homoserine(2-),1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O	1866.9	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OCCC(N)C(=O)O	1898.5	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),1TMS,isomer #3	C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O	1949.5	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C	1874.8	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C	1848.0	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C	2876.7	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #2	C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C	1919.5	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #2	C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C	1871.9	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #2	C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C	2980.2	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #3	C[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C	1918.3	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #3	C[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C	1830.9	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #3	C[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C	2922.3	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #4	C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O	1983.6	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #4	C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O	1890.6	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #4	C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O	2729.6	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #5	C[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C	2102.4	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #5	C[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C	1959.0	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #5	C[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C	3136.2	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1895.0	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1932.9	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2553.7	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #2	C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1954.9	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #2	C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1964.8	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #2	C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2440.2	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2092.2	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2026.9	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2773.4	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #4	C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2010.9	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #4	C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	1971.9	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #4	C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2317.9	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2111.6	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2015.8	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2561.5	Standard polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #1	C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1990.6	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #1	C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2026.4	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #1	C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2131.1	Standard polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2084.9	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2070.4	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2354.2	Standard polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #3	C[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2120.6	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #3	C[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2081.1	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #3	C[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2240.5	Standard polar	33892256
O-phosphonato-L-homoserine(2-),5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2120.5	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2113.2	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2124.5	Standard polar	33892256
O-phosphonato-L-homoserine(2-),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O	2118.6	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(N)C(=O)O	2128.3	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O	2178.0	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2306.9	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2293.6	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2987.3	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	2363.1	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	2304.8	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	3050.5	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2359.2	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2279.0	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2980.0	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2411.8	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2313.6	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2854.3	Standard polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2519.8	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2368.8	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3128.1	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2525.7	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2482.4	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2735.4	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2571.8	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2549.3	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2694.9	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2720.1	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2613.3	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2924.8	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2638.9	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2525.3	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2611.4	Standard polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2735.8	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2584.5	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2774.7	Standard polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2795.1	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2697.7	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2548.1	Standard polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.0	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2793.3	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2673.8	Standard polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2957.7	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2738.9	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2592.8	Standard polar	33892256
O-phosphonato-L-homoserine(2-),5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.7	Semi standard non polar	33892256
O-phosphonato-L-homoserine(2-),5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2911.3	Standard non polar	33892256
O-phosphonato-L-homoserine(2-),5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2594.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-phosphonato-L-homoserine(2-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-phosphonato-L-homoserine(2-) 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 - O-phosphonato-L-homoserine(2-) 10V, Positive-QTOF	splash10-0udi-2920000000-0de1751d4687d2c7487c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Positive-QTOF	splash10-0pb9-9300000000-644e053e47925404a81d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Positive-QTOF	splash10-0a4i-9000000000-f40599fd916971e49c91	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 10V, Negative-QTOF	splash10-0002-6900000000-370715fc7a77eaa41766	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Negative-QTOF	splash10-004i-9000000000-1108c933267747542388	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Negative-QTOF	splash10-004i-9000000000-730f754e612aebbf8681	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 10V, Positive-QTOF	splash10-0a4i-9300000000-ba13bc26408fc381d706	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Positive-QTOF	splash10-0a4i-9000000000-1371bda97f3f9586cda8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Positive-QTOF	splash10-0a4i-9000000000-2f91689a76e6cee9ff4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 10V, Negative-QTOF	splash10-0002-9000000000-94d81f86136a653c973b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

C05702

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

953

PDB ID

Not Available

ChEBI ID

21969

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

Showing metabocard for O-phosphonato-L-homoserine(2-) (HMDB0062692)

MOL for HMDB0062692 (O-phosphonato-L-homoserine(2-))

3D MOL for HMDB0062692 (O-phosphonato-L-homoserine(2-))

3D SDF for HMDB0062692 (O-phosphonato-L-homoserine(2-))

3D-SDF for HMDB0062692 (O-phosphonato-L-homoserine(2-))

PDB for HMDB0062692 (O-phosphonato-L-homoserine(2-))

3D PDB for HMDB0062692 (O-phosphonato-L-homoserine(2-))

SMILES for HMDB0062692 (O-phosphonato-L-homoserine(2-))

INCHI for HMDB0062692 (O-phosphonato-L-homoserine(2-))

Structure for HMDB0062692 (O-phosphonato-L-homoserine(2-))

3D Structure for HMDB0062692 (O-phosphonato-L-homoserine(2-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra