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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-16 17:49:30 UTC

Update Date

2023-02-21 17:30:24 UTC

HMDB ID

HMDB0061679

Secondary Accession Numbers

HMDB61679

Metabolite Identification

Common Name

3,4,5,6-Tetrahydrohippuric acid

Description

3,4,5,6-Tetrahydrohippuric acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 3,4,5,6-Tetrahydrohippuric acid is a moderately basic compound (based on its pKa). An N-acylglycine in which the acyl group is specifed as cyclohex-1-en-1-ylcarbonyl.

Structure

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


  Mrv1652302102020362D          

 13 13  0  0  0  0            999 V2000
    6.6783   -5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   -6.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -6.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -7.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073   -6.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -6.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   -5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061679

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12)

> <INCHI_KEY>
OSUSJBWSQBKORT-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.97309373576663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohex-1-en-1-yl)formamido]acetic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.6352609643333336

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.757060363783982

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0761621036722655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3152743183894414

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.525299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cyclohex-1-en-1-ylformamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0      12.466 -10.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.466 -11.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.132  -9.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.132 -12.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.799 -10.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.799 -11.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.800 -12.747   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.800 -14.287   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      15.134 -11.977   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.467 -12.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.801 -11.977   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.135 -12.747   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.801 -10.437   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    7                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5,6-Tetrahydrohippate	Generator
3,4,5,6-Tetrahydrohippic acid	Generator

Chemical Formula

C₉H₁₃NO₃

Average Molecular Weight

183.2044

Monoisotopic Molecular Weight

183.089543287

IUPAC Name

2-[(cyclohex-1-en-1-yl)formamido]acetic acid

Traditional Name

(cyclohex-1-en-1-ylformamido)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)C1=CCCCC1

InChI Identifier

InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12)

InChI Key

OSUSJBWSQBKORT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:71172 )

Ontology

Not Available

Exogenous (HMDB: HMDB0061679)

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	3.86 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.64	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.53 m³·mol⁻¹	ChemAxon
Polarizability	18.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.096	31661259
DarkChem	[M-H]-	136.184	31661259
DeepCCS	[M+H]+	143.225	30932474
DeepCCS	[M-H]-	140.83	30932474
DeepCCS	[M-2H]-	176.121	30932474
DeepCCS	[M+Na]+	150.556	30932474
AllCCS	[M+H]+	140.3	32859911
AllCCS	[M+H-H2O]+	136.3	32859911
AllCCS	[M+NH4]+	144.1	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	141.9	32859911
AllCCS	[M+HCOO]-	143.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.47 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8358 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1574.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	304.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	139.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	349.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	415.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	900.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	331.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1073.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	482.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	232.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	109.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5,6-Tetrahydrohippuric acid	OC(=O)CNC(=O)C1=CCCCC1	2809.1	Standard polar	33892256
3,4,5,6-Tetrahydrohippuric acid	OC(=O)CNC(=O)C1=CCCCC1	1602.4	Standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid	OC(=O)CNC(=O)C1=CCCCC1	1776.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4,5,6-Tetrahydrohippuric acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CCCCC1	1846.4	Semi standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CCCCC1	1879.1	Semi standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CCCCC1)[Si](C)(C)C	1881.1	Semi standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CCCCC1)[Si](C)(C)C	1791.9	Standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CCCCC1)[Si](C)(C)C	2197.6	Standard polar	33892256
3,4,5,6-Tetrahydrohippuric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CCCCC1	2108.6	Semi standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CCCCC1	2118.1	Semi standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CCCCC1)[Si](C)(C)C(C)(C)C	2358.3	Semi standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CCCCC1)[Si](C)(C)C(C)(C)C	2184.3	Standard non polar	33892256
3,4,5,6-Tetrahydrohippuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CCCCC1)[Si](C)(C)C(C)(C)C	2408.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-2de02ed84bfe459775db	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid GC-MS (1 TMS) - 70eV, Positive	splash10-052r-6910000000-57b42f5565dbe1885176	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5,6-Tetrahydrohippuric 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 - 3,4,5,6-Tetrahydrohippuric acid 10V, Positive-QTOF	splash10-053r-1900000000-3ee9151a9f87a9caa0f3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 20V, Positive-QTOF	splash10-0a4i-3900000000-90730ec6a78cbb29b2ce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 40V, Positive-QTOF	splash10-0pc3-9100000000-95bf41f14593c446c2c8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 10V, Negative-QTOF	splash10-001i-0900000000-70bf6e5ee9f7a02932df	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 20V, Negative-QTOF	splash10-001i-3900000000-c64bb2447e32117b8cf0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 40V, Negative-QTOF	splash10-0ac3-9100000000-9223d767a1e61d5b4494	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 10V, Positive-QTOF	splash10-0a4i-0900000000-0b6aeca1b166929aaf0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 20V, Positive-QTOF	splash10-0540-6900000000-30200394f4e90b142edb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 40V, Positive-QTOF	splash10-003r-9000000000-0318b150a67f48986eac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 10V, Negative-QTOF	splash10-001i-0900000000-8b1dda633123efae2d1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 20V, Negative-QTOF	splash10-001l-9100000000-72d0da1d2ed019b5b440	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,6-Tetrahydrohippuric acid 40V, Negative-QTOF	splash10-001i-9000000000-d389b844d859dc835669	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

149048

PDB ID

Not Available

ChEBI ID

71172

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

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]

Showing metabocard for 3,4,5,6-Tetrahydrohippuric acid (HMDB0061679)

MOL for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

3D MOL for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

3D SDF for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

3D-SDF for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

PDB for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

3D PDB for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

SMILES for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

INCHI for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

Structure for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

3D Structure for HMDB0061679 (3,4,5,6-Tetrahydrohippuric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra