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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:03:34 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059775

Secondary Accession Numbers

HMDB59775

Metabolite Identification

Common Name

3-Hydroxy-3-carboxymethyl-adipic acid

Description

3-Hydroxy-3-carboxymethyl-adipic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 3-Hydroxy-3-carboxymethyl-adipic 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


  Mrv0541 02261312032D          

 15 14  0  0  0  0            999 V2000
    0.6336   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1105    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059775

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O7/c9-5(10)1-2-8(15,3-6(11)12)4-7(13)14/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
GLPOQLKJZBFEMA-UHFFFAOYSA-N

> <FORMULA>
C8H12O7

> <MOLECULAR_WEIGHT>
220.1767

> <EXACT_MASS>
220.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.548351271414795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.1013919459999997

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.9215754718689375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.336265621448215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.14163144506937

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
44.9281

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  O   UNK     0       1.183  -5.954   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.516  -5.184   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850  -5.954   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.516  -3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.850   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184   0.976   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.184   2.516   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.517   0.206   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0059775
HETATM    1  O1  UNL     1       2.796   2.975  -0.400  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.810   1.822   0.033  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.973   1.049  -0.047  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.630   1.146   0.671  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.000   0.197  -0.313  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.174  -0.531   0.221  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.236  -1.266   1.322  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.335   0.319   0.623  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.923   1.130  -0.435  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.931   0.697  -1.061  1.00  0.00           O  
HETATM   11  O5  UNL     1      -1.477   2.372  -0.848  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.624  -1.543  -0.831  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.794  -2.294  -0.328  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.727  -2.572  -1.124  1.00  0.00           O  
HETATM   15  O7  UNL     1      -1.917  -2.707   0.979  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.093   0.399  -0.831  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.013   0.586   1.542  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.951   1.936   1.028  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.869   0.638  -1.320  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.795  -0.594  -0.492  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.165  -1.629   1.200  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.083   0.918   1.545  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.123  -0.397   0.995  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.749   3.246  -0.429  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.230  -2.208  -1.093  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.962  -0.939  -1.694  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.743  -2.748   1.526  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    8   12
CONECT    7   21
CONECT    8    9   22   23
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   25   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-3-carboxymethyl-adipate	Generator
3-(Carboxymethyl)-3-hydroxyhexanedioate	Generator

Chemical Formula

C₈H₁₂O₇

Average Molecular Weight

220.1767

Monoisotopic Molecular Weight

220.058302738

IUPAC Name

3-(carboxymethyl)-3-hydroxyhexanedioic acid

Traditional Name

3-(carboxymethyl)-3-hydroxyhexanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H12O7/c9-5(10)1-2-8(15,3-6(11)12)4-7(13)14/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)

InChI Key

GLPOQLKJZBFEMA-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

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059775)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	146 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.1	ChemAxon
logS	-0.18	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.1	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	7	ChemAxon
Refractivity	44.93 m³·mol⁻¹	ChemAxon
Polarizability	19.55 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]+	150.905	31661259
DarkChem	[M-H]-	145.255	31661259
DeepCCS	[M+H]+	138.395	30932474
DeepCCS	[M-H]-	135.489	30932474
DeepCCS	[M-2H]-	172.149	30932474
DeepCCS	[M+Na]+	147.688	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.4	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.1	32859911
AllCCS	[M-H]-	142.9	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-carboxymethyl-adipic acid	OC(=O)CCC(O)(CC(O)=O)CC(O)=O	3162.3	Standard polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid	OC(=O)CCC(O)(CC(O)=O)CC(O)=O	1380.1	Standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid	OC(=O)CCC(O)(CC(O)=O)CC(O)=O	1970.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-carboxymethyl-adipic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(O)(CC(=O)O)CC(=O)O	1926.4	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,1TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)O)(CC(=O)O)CC(=O)O	1953.3	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(O)(CCC(=O)O)CC(=O)O	1906.7	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC(=O)O)(CC(=O)O)O[Si](C)(C)C	1990.8	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)(CC(=O)O)CC(=O)O[Si](C)(C)C	2007.8	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(CCC(=O)O)(CC(=O)O)O[Si](C)(C)C	1986.5	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(O)(CCC(=O)O)CC(=O)O[Si](C)(C)C	1996.6	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2026.0	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2023.1	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(CCC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2011.1	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2054.2	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)(CC(=O)O)CC(=O)O	2227.1	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)(CC(=O)O)CC(=O)O	2200.3	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CCC(=O)O)CC(=O)O	2210.9	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C	2470.6	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	2516.3	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C	2460.0	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CCC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C	2514.8	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2719.2	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	2712.5	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2711.1	Semi standard non polar	33892256
3-Hydroxy-3-carboxymethyl-adipic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	2902.3	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-Hydroxy-3-carboxymethyl-adipic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3910000000-0ca9f0c7cc26307bd2ee	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid GC-MS (4 TMS) - 70eV, Positive	splash10-002f-8138900000-2bd1286720ccac7725fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic 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-Hydroxy-3-carboxymethyl-adipic acid 10V, Positive-QTOF	splash10-0udr-0980000000-9905f4a9eb807ed31336	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 20V, Positive-QTOF	splash10-0a4r-1920000000-87699633c59c541398c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 40V, Positive-QTOF	splash10-0aou-3900000000-5d815b6569a0e1b9ff9e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 10V, Negative-QTOF	splash10-0lfr-0980000000-78da13ddb3e7de72428a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 20V, Negative-QTOF	splash10-0pb9-1960000000-99e8f63ad7ad500223ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 40V, Negative-QTOF	splash10-0a4i-4900000000-8a5af0b5a72c5b15a3f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 10V, Negative-QTOF	splash10-016r-0890000000-bf46a826ffa4dc549746	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 20V, Negative-QTOF	splash10-057i-0900000000-07ddf73122efd32923c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 40V, Negative-QTOF	splash10-0a4i-9500000000-4c4a86fbf2cd8d26cde1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 10V, Positive-QTOF	splash10-0uk9-0790000000-0dab0b0a41f30cbe1bd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 20V, Positive-QTOF	splash10-0a4i-6920000000-aa4ce402f45236b0172c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-carboxymethyl-adipic acid 40V, Positive-QTOF	splash10-0lz9-3900000000-72872b5fbedfb854d3e5	2021-09-22	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	2338430	details

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

88181051

PDB ID

Not Available

ChEBI ID

89858

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-Hydroxy-3-carboxymethyl-adipic acid (HMDB0059775)

MOL for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D MOL for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D SDF for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D-SDF for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

PDB for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D PDB for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

SMILES for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

INCHI for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

Structure for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D Structure for HMDB0059775 (3-Hydroxy-3-carboxymethyl-adipic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra