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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:40 UTC

Update Date

2023-02-21 17:17:37 UTC

HMDB ID

HMDB0012127

Secondary Accession Numbers

HMDB12127

Metabolite Identification

Common Name

(R)-2-Benzylsuccinate

Description

(R)-2-Benzylsuccinate is an aromatic compounds that is an intermediate in Benzoate degradation via CoA ligation. Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. (R)-2-Benzylsuccinate can be generated from toluene via the enzyme benzylsuccinate synthase (EC 4.1.99.11). It is then converted to Benzylsuccinyl-CoA via the enzyme benzylsuccinate CoA-transferase BbsE subunit (EC 2.8.3.15).

Structure

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


  Mrv1652305261923502D          

 15 15  0  0  1  0            999 V2000
    8.3654  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779   -9.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779  -11.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029   -9.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029  -11.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404   -9.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529   -9.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2529   -8.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -9.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404   -7.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -8.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4904   -9.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4904  -10.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  9  6  1  1  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012127

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
GTOFKXZQQDSVFH-VIFPVBQESA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.520240094295538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-benzylbutanedioic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.7228759486666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.7683640440259465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2465078579795295

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
52.807500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
l-benzylsuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      15.615 -19.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.385 -18.469   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.385 -21.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.925 -18.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.925 -21.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.235 -19.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.235 -17.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.695 -19.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.005 -18.469   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.005 -15.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.545 -18.469   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.235 -14.468   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      22.545 -15.802   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      23.315 -17.135   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.315 -19.803   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9    8                                                       
CONECT    7   10    9                                                       
CONECT    8    4    5    6                                                  
CONECT    9    6    7   11                                                  
CONECT   10    7   12   13                                                  
CONECT   11    9   14   15                                                  
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0012127
HETATM    1  O1  UNL     1       2.782  -1.619   0.646  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.565  -1.083  -0.460  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.053  -1.749  -1.598  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.851   0.171  -0.694  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.333   0.821   0.563  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.363  -0.026   1.311  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.846  -0.376   0.549  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.967   0.445   0.564  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.109   0.126  -0.142  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.195  -1.024  -0.897  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.090  -1.844  -0.918  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.936  -1.521  -0.204  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.829   2.170   0.253  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.854   2.641  -0.910  1.00  0.00           O  
HETATM   15  O4  UNL     1       0.307   2.953   1.267  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.859  -1.319  -2.039  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.987  -0.070  -1.378  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.505   0.895  -1.237  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.258   0.986   1.196  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.052   0.563   2.231  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.877  -0.910   1.738  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.936   1.369   1.154  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.977   0.778  -0.120  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.090  -1.285  -1.457  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.121  -2.764  -1.506  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.076  -2.180  -0.228  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.130   3.853   1.107  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   13   19
CONECT    6    7   20   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-2-Benzylsuccinic acid	Generator
(2R)-2-Benzylsuccinic acid	HMDB
L-Benzylsuccinate	HMDB
L-Benzylsuccinic acid	HMDB
(2S)-2-Benzylbutanedioate	Generator, HMDB

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

IUPAC Name

(2S)-2-benzylbutanedioic acid

Traditional Name

l-benzylsuccinic acid

CAS Registry Number

884-33-3

SMILES

OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

InChI Key

GTOFKXZQQDSVFH-VIFPVBQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012127)

Plant

Plant (HMDB: HMDB0012127)

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)

Process

Not Available

Role

Not Available

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	1.47 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.81 m³·mol⁻¹	ChemAxon
Polarizability	20.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	148.472	31661259
DarkChem	[M-H]-	145.977	31661259
DeepCCS	[M+H]+	142.258	30932474
DeepCCS	[M-H]-	139.862	30932474
DeepCCS	[M-2H]-	173.91	30932474
DeepCCS	[M+Na]+	148.528	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	145.6	32859911
AllCCS	[M+HCOO]-	146.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4262 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	111.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1365.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	296.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	100.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	347.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	384.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	811.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	372.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	998.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	186.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	170.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Benzylsuccinate	OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O	3209.2	Standard polar	33892256
(R)-2-Benzylsuccinate	OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O	1668.5	Standard non polar	33892256
(R)-2-Benzylsuccinate	OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O	1862.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Benzylsuccinate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](CC1=CC=CC=C1)C(=O)O	1813.8	Semi standard non polar	33892256
(R)-2-Benzylsuccinate,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)CC1=CC=CC=C1	1802.4	Semi standard non polar	33892256
(R)-2-Benzylsuccinate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	1848.4	Semi standard non polar	33892256
(R)-2-Benzylsuccinate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CC1=CC=CC=C1)C(=O)O	2059.4	Semi standard non polar	33892256
(R)-2-Benzylsuccinate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)CC1=CC=CC=C1	2047.3	Semi standard non polar	33892256
(R)-2-Benzylsuccinate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2331.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Benzylsuccinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9800000000-5de889b4c36c3e909843	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Benzylsuccinate GC-MS (2 TMS) - 70eV, Positive	splash10-007c-9070000000-019dc31183f7029405a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Benzylsuccinate 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 - (R)-2-Benzylsuccinate Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-00dl-0900000000-86ec9667b560cf42409b	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-2-Benzylsuccinate Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00r2-0900000000-3a815068b069da997597	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-2-Benzylsuccinate Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-014i-0900000000-a16a7c749686cfa3f5dd	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 10V, Positive-QTOF	splash10-0006-0910000000-5a8ce5a01560eabb3ae5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 20V, Positive-QTOF	splash10-01oy-2900000000-b460fa93b6e2cb36e1f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 40V, Positive-QTOF	splash10-014l-6900000000-55695b21ccd9fb29115f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 10V, Negative-QTOF	splash10-0bt9-0960000000-abc21e2625fb843cc09b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 20V, Negative-QTOF	splash10-08fr-0910000000-ce726630b288b3ea18d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 40V, Negative-QTOF	splash10-0a4l-9300000000-76dcdd6634fa068b0445	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 10V, Negative-QTOF	splash10-03di-0910000000-fb9f22c71853f063789d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 20V, Negative-QTOF	splash10-014i-4900000000-f860244be1113634b924	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 40V, Negative-QTOF	splash10-0006-9200000000-5ae6060973c140f65661	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 10V, Positive-QTOF	splash10-0005-0900000000-3d9a6f96e17b84f86a32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 20V, Positive-QTOF	splash10-014l-5900000000-df2b9f60ea02e875fd89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Benzylsuccinate 40V, Positive-QTOF	splash10-014l-7900000000-198aef11b236da952965	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

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

Biological Properties

Cellular Locations

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

FDB028791

KNApSAcK ID

Not Available

Chemspider ID

393600

KEGG Compound ID

C09816

BioCyc ID

BENZYLSUCCINATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

446168

PDB ID

Not Available

ChEBI ID

1220624

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)

Download (PDF)

General References

Not Available

Showing metabocard for (R)-2-Benzylsuccinate (HMDB0012127)

MOL for HMDB0012127 ((R)-2-Benzylsuccinate)

3D MOL for HMDB0012127 ((R)-2-Benzylsuccinate)

3D SDF for HMDB0012127 ((R)-2-Benzylsuccinate)

3D-SDF for HMDB0012127 ((R)-2-Benzylsuccinate)

PDB for HMDB0012127 ((R)-2-Benzylsuccinate)

3D PDB for HMDB0012127 ((R)-2-Benzylsuccinate)

SMILES for HMDB0012127 ((R)-2-Benzylsuccinate)

INCHI for HMDB0012127 ((R)-2-Benzylsuccinate)

Structure for HMDB0012127 ((R)-2-Benzylsuccinate)

3D Structure for HMDB0012127 ((R)-2-Benzylsuccinate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra