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Showing metabocard for Succimer (HMDB0014706)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:43 UTC
HMDB IDHMDB0014706
Secondary Accession Numbers
  • HMDB14706
Metabolite Identification
Common NameSuccimer
DescriptionSuccimer is only found in individuals that have used or taken this drug. It is a mercaptodicarboxylic acid used as an antidote to heavy metal poisoning because it forms strong chelates with them. [PubChem]Succimer is a heavy metal chelator. It binds with high specificity to ions of lead in the blood to form a water-soluble complex that is subsequently excreted by the kidneys. Succimer can also chelate mercury, cadmium, and arsenic in this manner.
Structure
Data?1582753211
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014706 (Succimer)

566
  Mrv0541 02231214462D          

 10  9  0  0  1  0            999 V2000
    3.5217   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0014706 (Succimer)

HMDB0014706
     RDKit          3D
Succimer
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.7447   -0.8761   -1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.6831   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.3416   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    0.1402    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    1.4385    0.9945 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.7253    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.7956   -1.1169 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.3357    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.3374    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -1.3782   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.8530    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.4952    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    2.6638    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    1.3802    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    1.1137   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.9569   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0014706 (Succimer)

566
  Mrv0541 02231214462D          

 10  9  0  0  1  0            999 V2000
    3.5217   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014706

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(S)C(S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)

> <INCHI_KEY>
ACTRVOBWPAIOHC-UHFFFAOYSA-N

> <FORMULA>
C4H6O4S2

> <MOLECULAR_WEIGHT>
182.218

> <EXACT_MASS>
181.97075006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.4676630169322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylbutanedioic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.25882704599999995

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.44874638068228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712346491431497

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.46740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chemet

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0014706 (Succimer)

HMDB0014706
     RDKit          3D
Succimer
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.7447   -0.8761   -1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.6831   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.3416   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    0.1402    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    1.4385    0.9945 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.7253    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.7956   -1.1169 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.3357    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.3374    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -1.3782   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.8530    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.4952    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    2.6638    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    1.3802    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    1.1137   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.9569   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0014706 (Succimer)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 566                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       6.574  -1.925   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       7.907   1.925   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       3.907  -0.385   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.575   0.385   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.240   1.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.241  -1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.574  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.907   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.240   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.241  -0.385   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    9                                                            
CONECT    6   10                                                            
CONECT    7    1    8    9                                                  
CONECT    8    2    7   10                                                  
CONECT    9    3    5    7                                                  
CONECT   10    4    6    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0014706 (Succimer)

COMPND    HMDB0014706
HETATM    1  O1  UNL     1      -0.745  -0.876  -1.617  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.230  -0.683  -0.476  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.427  -1.342  -0.223  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.686   0.140   0.595  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.893   1.439   0.995  1.00  0.00           S  
HETATM    6  C3  UNL     1       0.667   0.725   0.327  1.00  0.00           C  
HETATM    7  S2  UNL     1       0.720   1.796  -1.117  1.00  0.00           S  
HETATM    8  C4  UNL     1       1.700  -0.336   0.306  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.669  -0.337   1.100  1.00  0.00           O  
HETATM   10  O4  UNL     1       1.632  -1.378  -0.605  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.595  -1.853   0.627  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.604  -0.495   1.508  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.355   2.664   0.525  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.903   1.380   1.210  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.819   1.114  -2.319  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.425  -1.957  -0.834  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    6   12
CONECT    5   13
CONECT    6    7    8   14
CONECT    7   15
CONECT    8    9    9   10
CONECT   10   16
END
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SMILES for HMDB0014706 (Succimer)

OC(=O)C(S)C(S)C(O)=O
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INCHI for HMDB0014706 (Succimer)

InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Meso-2,3-dimercaptosuccinic acidKegg
Meso-dimercaptosuccinic acidKegg
ChemetKegg
Meso-2,3-dimercaptosuccinateGenerator
Meso-dimercaptosuccinateGenerator
Dimercaptosuccinic acidHMDB
DMSAHMDB
SuccicaptalHMDB
Succimer antimony sodium salt, (r*,s*)-isomerHMDB
Succimer, dipotassium saltHMDB
Succimer, tin saltHMDB
Butanedioic acid, 2,3-dimercapto-, (r*,s*)-isomerHMDB
Dimercaptosuccinate, tinHMDB
Monosodium salt succimerHMDB
SERB brand OF succimerHMDB
Succimer, (r*,r*)-(+,-)-isomerHMDB
Succimer, rhenium saltHMDB
2,3 Dimercaptosuccinic acidHMDB
Acid, dimercaptosuccinicHMDB
Disodium salt succimerHMDB
Sanofi brand OF succimerHMDB
Succimer, disodium saltHMDB
Succimer, monosodium saltHMDB
Meso dimercaptosuccinic acidHMDB
Acid, 2,3-dimercaptosuccinicHMDB
Acid, meso-dimercaptosuccinicHMDB
Dipotassium salt succimerHMDB
Rhenium salt succimerHMDB
Tin dimercaptosuccinateHMDB
Tin salt succimerHMDB
2,3-Dimercaptosuccinic acidHMDB
2,3-DisulfanylbutanedioateHMDB
2,3-DisulphanylbutanedioateHMDB
2,3-Disulphanylbutanedioic acidHMDB
2,3-DimercaptosuccinateHMDB
SuccimerMeSH
Chemical FormulaC4H6O4S2
Average Molecular Weight182.218
Monoisotopic Molecular Weight181.97075006
IUPAC Name2,3-disulfanylbutanedioic acid
Traditional Namechemet
CAS Registry Number304-55-2
SMILES
OC(=O)C(S)C(S)C(O)=O
InChI Identifier
InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
InChI KeyACTRVOBWPAIOHC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentThia fatty acids
Alternative Parents
Substituents
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • 2-mercaptocarboxylic acid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point193 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.43 g/LNot Available
LogP-0.3Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.43 g/LALOGPS
logP0.56ALOGPS
logP0.26ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.47 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.9231661259
DarkChem[M-H]-130.6831661259
DeepCCS[M+H]+131.38230932474
DeepCCS[M-H]-127.57130932474
DeepCCS[M-2H]-164.84230932474
DeepCCS[M+Na]+140.16630932474
AllCCS[M+H]+138.732859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.232859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-138.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.92 minutes32390414
Predicted by Siyang on May 30, 202214.0708 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.88 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid114.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2285.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid501.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid127.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid351.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid197.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid472.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid683.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)982.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid958.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid296.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1447.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid374.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid386.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1019.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA378.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water460.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SuccimerOC(=O)C(S)C(S)C(O)=O2820.5Standard polar33892256
SuccimerOC(=O)C(S)C(S)C(O)=O1299.7Standard non polar33892256
SuccimerOC(=O)C(S)C(S)C(O)=O1615.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Succimer,1TMS,isomer #1C[Si](C)(C)OC(=O)C(S)C(S)C(=O)O1613.7Semi standard non polar33892256
Succimer,1TMS,isomer #2C[Si](C)(C)SC(C(=O)O)C(S)C(=O)O1707.0Semi standard non polar33892256
Succimer,2TMS,isomer #1C[Si](C)(C)OC(=O)C(S)C(S)C(=O)O[Si](C)(C)C1675.9Semi standard non polar33892256
Succimer,2TMS,isomer #2C[Si](C)(C)OC(=O)C(S[Si](C)(C)C)C(S)C(=O)O1764.2Semi standard non polar33892256
Succimer,2TMS,isomer #3C[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C)C(=O)O1783.9Semi standard non polar33892256
Succimer,2TMS,isomer #4C[Si](C)(C)SC(C(=O)O)C(S[Si](C)(C)C)C(=O)O1851.1Semi standard non polar33892256
Succimer,3TMS,isomer #1C[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C)C(=O)O[Si](C)(C)C1809.7Semi standard non polar33892256
Succimer,3TMS,isomer #1C[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C)C(=O)O[Si](C)(C)C1713.9Standard non polar33892256
Succimer,3TMS,isomer #1C[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C)C(=O)O[Si](C)(C)C2087.8Standard polar33892256
Succimer,3TMS,isomer #2C[Si](C)(C)OC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)O1848.6Semi standard non polar33892256
Succimer,3TMS,isomer #2C[Si](C)(C)OC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)O1787.4Standard non polar33892256
Succimer,3TMS,isomer #2C[Si](C)(C)OC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)O2147.3Standard polar33892256
Succimer,4TMS,isomer #1C[Si](C)(C)OC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)O[Si](C)(C)C1911.7Semi standard non polar33892256
Succimer,4TMS,isomer #1C[Si](C)(C)OC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)O[Si](C)(C)C1844.3Standard non polar33892256
Succimer,4TMS,isomer #1C[Si](C)(C)OC(=O)C(S[Si](C)(C)C)C(S[Si](C)(C)C)C(=O)O[Si](C)(C)C1908.6Standard polar33892256
Succimer,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S)C(S)C(=O)O1888.9Semi standard non polar33892256
Succimer,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(C(=O)O)C(S)C(=O)O1973.8Semi standard non polar33892256
Succimer,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S)C(S)C(=O)O[Si](C)(C)C(C)(C)C2160.3Semi standard non polar33892256
Succimer,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(S[Si](C)(C)C(C)(C)C)C(S)C(=O)O2249.5Semi standard non polar33892256
Succimer,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C(C)(C)C)C(=O)O2262.2Semi standard non polar33892256
Succimer,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)SC(C(=O)O)C(S[Si](C)(C)C(C)(C)C)C(=O)O2301.8Semi standard non polar33892256
Succimer,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2471.2Semi standard non polar33892256
Succimer,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2296.5Standard non polar33892256
Succimer,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S)C(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2432.5Standard polar33892256
Succimer,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)O2500.1Semi standard non polar33892256
Succimer,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)O2373.0Standard non polar33892256
Succimer,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)O2488.8Standard polar33892256
Succimer,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2735.1Semi standard non polar33892256
Succimer,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2582.1Standard non polar33892256
Succimer,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(S[Si](C)(C)C(C)(C)C)C(S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2446.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Succimer GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-5900000000-e15344a40a9ac2221bd82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Succimer GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9320000000-df47fab54490ee9afaa12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Succimer GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 10V, Positive-QTOFsplash10-001i-1900000000-29e9b3fe0d0d3dba51f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 20V, Positive-QTOFsplash10-0006-9700000000-5439a7caf4a5d9c0ac3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 40V, Positive-QTOFsplash10-0006-9200000000-ea834544048b7e46a6ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 10V, Negative-QTOFsplash10-001i-0900000000-ddf81444b0b42dcfc5282016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 20V, Negative-QTOFsplash10-0udu-3900000000-f4170a0256f14ff8e3872016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 40V, Negative-QTOFsplash10-000f-9100000000-7492fbfa1809fea343502016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 10V, Negative-QTOFsplash10-0f7k-0900000000-5b9e0e2630c5fbb718e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 20V, Negative-QTOFsplash10-0udi-0900000000-5443c1cfbe961044dea72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 40V, Negative-QTOFsplash10-0016-9300000000-400237dd1846f63962b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 10V, Positive-QTOFsplash10-03e9-1900000000-3893e9f139082816a7e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 20V, Positive-QTOFsplash10-0076-8900000000-5213d3c5f1f00fdc190c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Succimer 40V, Positive-QTOFsplash10-006t-9000000000-c8e09cc90fc047955f9d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00566 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00566 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8988
KEGG Compound IDC07598
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimercaptosuccinic acid
METLIN IDNot Available
PubChem Compound9354
PDB IDNot Available
ChEBI ID140459
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Mann KV, Travers JD: Succimer, an oral lead chelator. Clin Pharm. 1991 Dec;10(12):914-22. [PubMed:1663439 ]
  2. Aaseth J, Jacobsen D, Andersen O, Wickstrom E: Treatment of mercury and lead poisonings with dimercaptosuccinic acid and sodium dimercaptopropanesulfonate. A review. Analyst. 1995 Mar;120(3):853-4. [PubMed:7741240 ]
  3. Miller AL: Dimercaptosuccinic acid (DMSA), a non-toxic, water-soluble treatment for heavy metal toxicity. Altern Med Rev. 1998 Jun;3(3):199-207. [PubMed:9630737 ]
  4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  5. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  6. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.