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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:10:55 UTC

Update Date

2023-02-21 17:29:38 UTC

HMDB ID

HMDB0059932

Secondary Accession Numbers

HMDB59932

Metabolite Identification

Common Name

3-(Carboxymethyl)-3-hydroxypentanedioic acid

Description

3-(Carboxymethyl)-3-hydroxypentanedioic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 3-(Carboxymethyl)-3-hydroxypentanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof).

Structure

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

?3-(carboxymethyl)-3-hydroxypentanedioic acid
  Mrv0541 03201314102D          

 14 13  0  0  0  0            999 V2000
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  7  1  0  0  0  0
  2 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 12  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059932

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
CQOIYSASVHVTBU-UHFFFAOYSA-N

> <FORMULA>
C7H10O7

> <MOLECULAR_WEIGHT>
206.1501

> <EXACT_MASS>
206.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.344054614940916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(carboxymethyl)-3-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.390053151

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.793328916151389

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2019121399834085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.251848124045603

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
40.173100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(carboxymethyl)-3-hydroxypentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ?3-(carboxymethyl)-3-hydroxypentanedioic acid     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.127  -4.207   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.461  -1.897   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.207  -5.747   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540  -5.747   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    7                                                       
CONECT    4    5    6    1                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8    9    3                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2                                                            
CONECT   11   12    2                                                       
CONECT   12   13   14   11                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Carboxymethyl)-3-hydroxypentanedioate	Generator

Chemical Formula

C₇H₁₀O₇

Average Molecular Weight

206.1501

Monoisotopic Molecular Weight

206.042652674

IUPAC Name

3-(carboxymethyl)-3-hydroxypentanedioic acid

Traditional Name

3-(carboxymethyl)-3-hydroxypentanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(O)(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

InChI Key

CQOIYSASVHVTBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Tertiary alcohol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	197 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.4	ChemAxon
logS	-0.02	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.17 m³·mol⁻¹	ChemAxon
Polarizability	17.34 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
DarkChem	[M+H]+	146.076	31661259
DarkChem	[M-H]-	140.444	31661259
DeepCCS	[M+H]+	137.448	30932474
DeepCCS	[M-H]-	133.619	30932474
DeepCCS	[M-2H]-	171.29	30932474
DeepCCS	[M+Na]+	146.829	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	140.7	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	137.3	32859911
AllCCS	[M+Na-2H]-	138.3	32859911
AllCCS	[M+HCOO]-	139.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(Carboxymethyl)-3-hydroxypentanedioic acid	OC(=O)CC(O)(CC(O)=O)CC(O)=O	3024.5	Standard polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid	OC(=O)CC(O)(CC(O)=O)CC(O)=O	1310.3	Standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid	OC(=O)CC(O)(CC(O)=O)CC(O)=O	1856.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(Carboxymethyl)-3-hydroxypentanedioic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)CC(=O)O	1801.0	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,1TMS,isomer #2	C[Si](C)(C)OC(CC(=O)O)(CC(=O)O)CC(=O)O	1845.9	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CC(=O)O)(CC(=O)O)O[Si](C)(C)C	1877.1	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)CC(=O)O[Si](C)(C)C	1889.7	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1902.3	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	1902.2	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1956.9	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)CC(=O)O	2094.1	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(=O)O)(CC(=O)O)CC(=O)O	2082.4	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C	2348.4	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	2385.6	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2591.4	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	2592.9	Semi standard non polar	33892256
3-(Carboxymethyl)-3-hydroxypentanedioic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2772.3	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 - 3-(Carboxymethyl)-3-hydroxypentanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052s-5900000000-9494222d1dcf58d5e477	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0200-9108700000-5c5ce29930b7d3e9fcec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 10V, Positive-QTOF	splash10-000i-0910000000-8d7e43dd4b65299b6ca0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 20V, Positive-QTOF	splash10-007c-0900000000-1880c0ffee62454d06ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 40V, Positive-QTOF	splash10-004l-1900000000-71d0aaa051e9b30c52e3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 10V, Negative-QTOF	splash10-0bt9-0950000000-0a8dd2e4f1d0561d3808	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 20V, Negative-QTOF	splash10-0a4u-1920000000-901e1ea0e7f104f0c4ed	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 40V, Negative-QTOF	splash10-0a4l-6900000000-622a120283c41bde9c12	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 10V, Positive-QTOF	splash10-0a4s-0930000000-98472145ced83d293dfc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 20V, Positive-QTOF	splash10-0006-9000000000-6bbb147570d091a89108	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 40V, Positive-QTOF	splash10-0w4i-4900000000-4b2a3493803907b9fc18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 10V, Negative-QTOF	splash10-0nmu-0910000000-cca1e2bf35492ffb4967	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 20V, Negative-QTOF	splash10-0fr6-0900000000-789d7028d78521bbd529	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Carboxymethyl)-3-hydroxypentanedioic acid 40V, Negative-QTOF	splash10-0pbc-6900000000-7699e543a43e159a4413	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22471

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

Not Available

Showing metabocard for 3-(Carboxymethyl)-3-hydroxypentanedioic acid (HMDB0059932)

MOL for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

3D MOL for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

3D SDF for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

3D-SDF for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

PDB for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

3D PDB for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

SMILES for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

INCHI for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

Structure for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

3D Structure for HMDB0059932 (3-(Carboxymethyl)-3-hydroxypentanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra