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Showing metabocard for 3-carboxy-2,3-dihydroxypropanoate (HMDB0062642)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-03-23 05:14:50 UTC
Update Date2022-09-22 18:34:59 UTC
HMDB IDHMDB0062642
Secondary Accession Numbers
  • HMDB62642
Metabolite Identification
Common Name3-carboxy-2,3-dihydroxypropanoate
DescriptionMeso-Tartaric acid, also known as (2R,3R)-tartaric acid or (R,R)-tartrate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Meso-Tartaric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3.
Structure
Data?1563866340
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)


  Mrv1652305261923562D          

 10  9  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
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3D MOL for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

HMDB0062642
     RDKit          3D
3-carboxy-2,3-dihydroxypropanoate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.1059   -2.0085   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -1.1362   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.2421   -0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.0382    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.8336    1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.8201    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.4304   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.0747   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.5610    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.0615   -1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -0.4409   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.4400    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    0.8720    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.6300    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.9191   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.7745   -1.8969 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 HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)


  Mrv1652305261923562D          

 10  9  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062642

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

> <INCHI_KEY>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

> <FORMULA>
C4H6O6

> <MOLECULAR_WEIGHT>
150.0868

> <EXACT_MASS>
150.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.6109384591219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
26.2134

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(.+-.)-tartaric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

HMDB0062642
     RDKit          3D
3-carboxy-2,3-dihydroxypropanoate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.1059   -2.0085   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -1.1362   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.2421   -0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.0382    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.8336    1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.8201    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.4304   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.0747   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.5610    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.0615   -1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -0.4409   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.4400    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    0.8720    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.6300    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.9191   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.7745   -1.8969 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 HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

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  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

COMPND    HMDB0062642
HETATM    1  O1  UNL     1      -0.106  -2.008  -0.433  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.928  -1.136  -0.079  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.227  -1.242  -0.533  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.520  -0.038   0.790  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.568   0.834   1.077  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.579   0.820   0.158  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.135   1.430  -0.991  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.814   0.075  -0.070  1.00  0.00           C  
HETATM    9  O5  UNL     1       2.400  -0.561   0.838  1.00  0.00           O  
HETATM   10  O6  UNL     1       2.374   0.061  -1.338  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.776  -0.441  -0.812  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.059  -0.440   1.738  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.744   0.872   2.050  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.779   1.630   0.919  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.614   0.919  -1.417  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.463  -0.774  -1.897  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 HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

OC(C(O)C(O)=O)C(O)=O
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INCHI for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-Tartaric acidChEBI
(2R,3R)-Tartaric acidChEBI
(R,R)-TartrateChEBI
2,3-Dihydroxysuccinic acidChEBI
L-Tartaric acidChEBI
Tartaric acidChEBI
(+)-TartarateGenerator
(2R,3R)-TartarateGenerator
(R,R)-Tartric acidGenerator
2,3-DihydroxysuccinateGenerator
L-TartarateGenerator
TartarateGenerator
Meso-tartarateGenerator
2,3-DihydroxybutanedioateGenerator
Calcium tartrate tetrahydrateMeSH
Sodium potassium tartrateMeSH
Tartaric acid, (r*,s*)-isomerMeSH
Tartaric acid, (R-(r*,r*))-isomerMeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r*,r*)-(+-)-isomerMeSH
MN(III) tartrateMeSH
Ammonium tartrateMeSH
Tartaric acid, calcium salt, (R-r*,r*)-isomerMeSH
TartrateMeSH
Sodium tartrateMeSH
Tartaric acid, ((r*,r*)-(+-))-isomerMeSH
Tartaric acid, (S-(r*,r*))-isomerMeSH
Tartaric acid, monoammonium salt, (R-(r*,r*))-isomerMeSH
(R*,r*)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium saltMeSH
Aluminum tartrateMeSH
Calcium tartrateMeSH
Potassium tartrateMeSH
Seignette saltMeSH
Sodium ammonium tartrateMeSH
Stannous tartrateMeSH
Chemical FormulaC4H6O6
Average Molecular Weight150.0868
Monoisotopic Molecular Weight150.016437924
IUPAC Name2,3-dihydroxybutanedioic acid
Traditional Name(.+-.)-tartaric acid
CAS Registry NumberNot Available
SMILES
OC(C(O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
InChI KeyFEWJPZIEWOKRBE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Sugar acid
  • Short-chain hydroxy acid
  • Beta-hydroxy acid
  • Fatty acid
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Alpha-hydroxy acid
  • Secondary alcohol
  • 1,2-diol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility303 g/lALOGPS
LogP-1.35ALOGPS
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg115.45630932474
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-1.8ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.21 m³·mol⁻¹ChemAxon
Polarizability11.61 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
DeepCCS[M+H]+123.16330932474
DeepCCS[M-H]-119.6330932474
DeepCCS[M-2H]-156.93730932474
DeepCCS[M+Na]+131.91830932474
AllCCS[M+H]+134.932859911
AllCCS[M+H-H2O]+130.932859911
AllCCS[M+NH4]+138.632859911
AllCCS[M+Na]+139.732859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-124.632859911
AllCCS[M+HCOO]-127.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-carboxy-2,3-dihydroxypropanoateOC(C(O)C(O)=O)C(O)=O2497.4Standard polar33892256
3-carboxy-2,3-dihydroxypropanoateOC(C(O)C(O)=O)C(O)=O1152.9Standard non polar33892256
3-carboxy-2,3-dihydroxypropanoateOC(C(O)C(O)=O)C(O)=O1387.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-carboxy-2,3-dihydroxypropanoate,1TMS,isomer #1C[Si](C)(C)OC(C(=O)O)C(O)C(=O)O1440.1Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,1TMS,isomer #2C[Si](C)(C)OC(=O)C(O)C(O)C(=O)O1416.8Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(=O)O1500.2Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #2C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(=O)O1541.9Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #3C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(=O)O1507.5Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #4C[Si](C)(C)OC(=O)C(O)C(O)C(=O)O[Si](C)(C)C1478.1Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,3TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O1577.4Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,3TMS,isomer #2C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1582.8Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,4TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1665.6Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(=O)O1703.9Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(=O)O1682.8Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O1941.0Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O1981.2Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O1949.5Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C1924.7Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O2192.3Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2191.4Semi standard non polar33892256
3-carboxy-2,3-dihydroxypropanoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2391.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-473bf90ce56c0c0592a02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-473bf90ce56c0c0592a02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-473bf90ce56c0c0592a02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)splash10-0002-0920000000-473bf90ce56c0c0592a02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9200000000-df0ce9fba754b55674b12016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (4 TMS) - 70eV, Positivesplash10-00di-8029100000-283552abf9161a3491362017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-056r-9000000000-16517a02beb9427ceaff2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate LC-ESI-QTOF , negative-QTOFsplash10-0002-5900000000-4c66eac9e5850c5fcbe42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate , negative-QTOFsplash10-0072-9600000000-17c4d1ba2b96cd7ef84c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate , negative-QTOFsplash10-0072-9600000000-f9fb12efb15f5ed29bce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Negative-QTOFsplash10-0072-9600000000-4115648caec12719bc402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Negative-QTOFsplash10-00du-9000000000-76ecadb353351b98d37d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Positive-QTOFsplash10-0f89-1900000000-81029c7f5a1a1f6c7eef2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Positive-QTOFsplash10-056r-9500000000-0540950c816c3054bc752015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Positive-QTOFsplash10-0a70-9100000000-ab88b0c77d915bdf94c82015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Negative-QTOFsplash10-05bb-8900000000-6145a4d3d74ad91e7c082015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Negative-QTOFsplash10-0a4r-9500000000-e810b360131a0cd0626c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-fd760c42934208e53eab2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Positive-QTOFsplash10-05o0-3900000000-e52d00e2e7427df264f92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Positive-QTOFsplash10-05p9-9300000000-1e180faafcb2fce141022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Positive-QTOFsplash10-0bt9-9000000000-254ae2874ffc06d5337a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Negative-QTOFsplash10-0a4s-4900000000-4b81a8a41abed679d1342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Negative-QTOFsplash10-0a4i-9200000000-b73e0df104053da762682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Negative-QTOFsplash10-052f-9000000000-4d8ce26149e6d7a8763f2021-09-24Wishart 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 SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 IDC00001206
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTartaric_Acid
METLIN IDNot Available
PubChem Compound875
PDB IDNot Available
ChEBI ID15674
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 ReferencesNot Available