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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:47:00 UTC

Update Date

2022-09-22 17:44:26 UTC

HMDB ID

HMDB0255868

Secondary Accession Numbers

None

Metabolite Identification

Common Name

O-Succinyl-L-homoserine

Description

Homoserine, O-succinyl- 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). Based on a literature review very few articles have been published on Homoserine, O-succinyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-succinyl-l-homoserine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Succinyl-L-homoserine 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

Structure #1
  Mrv0541 02241206212D          

 15 14  0  0  0  0            999 V2000
    2.5263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255868

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCOC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)

> <INCHI_KEY>
GNISQJGXJIDKDJ-UHFFFAOYSA-N

> <FORMULA>
C8H13NO6

> <MOLECULAR_WEIGHT>
219.1919

> <EXACT_MASS>
219.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.58734007522586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3-carboxypropanoyl)oxy]butanoic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-3.6100642791309556

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.11245949710411

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.688067433289202

> <JCHEM_PKA_STRONGEST_BASIC>
9.458196258009957

> <JCHEM_POLAR_SURFACE_AREA>
126.92

> <JCHEM_REFRACTIVITY>
46.9512

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-succinylhomoserine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.716  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.382  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.619  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.049  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.048  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.286  -4.977   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       7.383  -3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.049  -1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.048  -4.977   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.954  -3.437   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.620  -1.127   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.715  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3   15                                                       
CONECT    5    3    8    9                                                  
CONECT    6    1   10   11                                                  
CONECT    7    2   12   15                                                  
CONECT    8    5   13   14                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0255868
HETATM    1  N1  UNL     1      -3.705   1.613  -0.223  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.286   0.290   0.089  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.834   0.208   0.520  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.914   0.715  -0.565  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.417   0.634  -0.132  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.100  -0.501   0.209  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.542  -1.608   0.152  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.507  -0.413   0.647  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.330  -0.293  -0.634  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.769  -0.188  -0.350  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.179  -0.207   0.823  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.667  -0.069  -1.386  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.499  -0.674  -1.000  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.012  -0.293  -2.084  1.00  0.00           O  
HETATM   15  O6  UNL     1      -3.130  -1.992  -0.814  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.527   2.343   0.461  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.448   1.733  -0.906  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.894  -0.051   0.968  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.625   0.771   1.434  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.570  -0.854   0.701  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.054   0.176  -1.527  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.146   1.793  -0.767  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.713   0.442   1.306  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.804  -1.313   1.232  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.952   0.674  -1.088  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.082  -1.156  -1.270  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.422   0.594  -2.140  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.841  -2.377   0.072  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   11   12
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-[(3-carboxypropanoyl)oxy]butanoate	Generator

Chemical Formula

C₈H₁₃NO₆

Average Molecular Weight

219.1919

Monoisotopic Molecular Weight

219.074287153

IUPAC Name

2-amino-4-[(3-carboxypropanoyl)oxy]butanoic acid

Traditional Name

O-succinylhomoserine

CAS Registry Number

Not Available

SMILES

NC(CCOC(=O)CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)

InChI Key

GNISQJGXJIDKDJ-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
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Amino acid
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	-3.3	ALOGPS
logP	-3.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	46.95 m³·mol⁻¹	ChemAxon
Polarizability	20.59 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]+	142.401	30932474
DeepCCS	[M-H]-	138.573	30932474
DeepCCS	[M-2H]-	176.08	30932474
DeepCCS	[M+Na]+	151.671	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.5	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Succinyl-L-homoserine	NC(CCOC(=O)CCC(O)=O)C(O)=O	2957.9	Standard polar	33892256
O-Succinyl-L-homoserine	NC(CCOC(=O)CCC(O)=O)C(O)=O	1592.0	Standard non polar	33892256
O-Succinyl-L-homoserine	NC(CCOC(=O)CCC(O)=O)C(O)=O	2154.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Succinyl-L-homoserine,3TMS,isomer #1	C[Si](C)(C)NC(CCOC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2053.1	Semi standard non polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #1	C[Si](C)(C)NC(CCOC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2081.5	Standard non polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #1	C[Si](C)(C)NC(CCOC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2378.1	Standard polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2254.4	Semi standard non polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2144.1	Standard non polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2591.0	Standard polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCOC(=O)CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2241.5	Semi standard non polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCOC(=O)CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2116.6	Standard non polar	33892256
O-Succinyl-L-homoserine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCOC(=O)CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2559.6	Standard polar	33892256
O-Succinyl-L-homoserine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2251.0	Semi standard non polar	33892256
O-Succinyl-L-homoserine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2165.4	Standard non polar	33892256
O-Succinyl-L-homoserine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2278.3	Standard polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCOC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2676.0	Semi standard non polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCOC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2656.4	Standard non polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCOC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2714.0	Standard polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.5	Semi standard non polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2697.8	Standard non polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2813.2	Standard polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCOC(=O)CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.2	Semi standard non polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCOC(=O)CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2671.9	Standard non polar	33892256
O-Succinyl-L-homoserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCOC(=O)CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2798.8	Standard polar	33892256
O-Succinyl-L-homoserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3104.2	Semi standard non polar	33892256
O-Succinyl-L-homoserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.9	Standard non polar	33892256
O-Succinyl-L-homoserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (2 TMS)	splash10-0fl1-2920000000-b3497bf9ef3ac9d3bd09	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (3 TMS)	splash10-004i-0920000000-9fd34843e2542198d77b	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9400000000-d2cad6a3d71b4bba2fe3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinyl-L-homoserine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - O-Succinyl-L-homoserine 35V, Positive-QTOF	splash10-0udi-3900000000-7e7d5abd091ba6a3b399	2021-09-20	HMDB team, MONA	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

954

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 ]

Enzymes

Enzyme Details

1. Cystathionine gamma-synthase

General function:: Not Available
Specific function:: Catalyzes the formation of L-cystathionine from O-succinyl-L-homoserine (OSHS) and L-cysteine, via a gamma-replacement reaction. In the absence of thiol, catalyzes gamma-elimination to form 2-oxobutanoate, succinate and ammonia (By similarity).
Gene Name:: METB
Uniprot ID:: Q9ZMW7
Molecular weight:: 41222.775

Enzyme Details

2. Homoserine O-succinyltransferase

General function:: Not Available
Specific function:: Transfers a succinyl group from succinyl-CoA to L-homoserine, forming succinyl-L-homoserine.
Gene Name:: METAS
Uniprot ID:: Q5PKY6
Molecular weight:: 35670.04

Enzyme Details

3. Homoserine O-succinyltransferase

General function:: Not Available
Specific function:: Transfers a succinyl group from succinyl-CoA to L-homoserine, forming succinyl-L-homoserine.
Gene Name:: METAS
Uniprot ID:: A1AII3
Molecular weight:: 35742.96

Showing metabocard for O-Succinyl-L-homoserine (HMDB0255868)

MOL for HMDB0255868 (O-Succinyl-L-homoserine)

3D MOL for HMDB0255868 (O-Succinyl-L-homoserine)

3D SDF for HMDB0255868 (O-Succinyl-L-homoserine)

3D-SDF for HMDB0255868 (O-Succinyl-L-homoserine)

PDB for HMDB0255868 (O-Succinyl-L-homoserine)

3D PDB for HMDB0255868 (O-Succinyl-L-homoserine)

SMILES for HMDB0255868 (O-Succinyl-L-homoserine)

INCHI for HMDB0255868 (O-Succinyl-L-homoserine)

Structure for HMDB0255868 (O-Succinyl-L-homoserine)

3D Structure for HMDB0255868 (O-Succinyl-L-homoserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes