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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:02:56 UTC

Update Date

2023-02-21 17:29:22 UTC

HMDB ID

HMDB0059765

Secondary Accession Numbers

HMDB59765

Metabolite Identification

Common Name

3-Indolehydracrylic acid

Description

3-Indolehydracrylic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. 3-Indolehydracrylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv0541 02261312022D          

 15 16  0  0  0  0            999 V2000
   -3.3295    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    3.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    4.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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>
HMDB0059765

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c13-10(5-11(14)15)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H,5H2,(H,14,15)

> <INCHI_KEY>
HWRVAGPWLQXABS-UHFFFAOYSA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.2099

> <EXACT_MASS>
205.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.82550194381654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.0794211563333336

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.583791546618343

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5202116322617405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0943725513310296

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
54.41460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-(1H-indol-3-yl)propanoic 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  C   UNK     0      -6.215   5.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.549   4.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.549   2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.215   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.881   2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.881   4.235   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.548   1.925   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.214   4.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.214   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.125   5.324   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.524   6.811   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.363   4.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.451   6.014   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.939   5.616   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.053   7.502   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    8    5                                                  
CONECT    7    5    9                                                       
CONECT    8    6    9   10                                                  
CONECT    9    7    8                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0059765
HETATM    1  O1  UNL     1      -4.349  -1.961  -0.386  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.831  -0.826  -0.302  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.462   0.227  -0.966  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.595  -0.645   0.479  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.418  -0.281  -0.379  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.748   0.935  -1.014  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.175  -0.151   0.417  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.024  -0.257   1.796  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.257  -0.080   2.107  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.996   0.146   0.985  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.344   0.377   0.826  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.820   0.574  -0.453  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.964   0.541  -1.550  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.623   0.304  -1.328  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.098   0.100  -0.061  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.135   0.558  -1.868  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.796   0.037   1.296  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.322  -1.640   0.940  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.259  -1.008  -1.208  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.950   1.483  -1.145  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.815  -0.453   2.495  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.646  -0.111   3.069  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.059   0.411   1.627  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.862   0.759  -0.679  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.322   0.696  -2.554  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.887   0.266  -2.145  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6    7   19
CONECT    6   20
CONECT    7    8    8   15
CONECT    8    9   21
CONECT    9   10   22
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Indolehydracrylate	Generator
3-Hydroxy-3-(1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₁₁H₁₁NO₃

Average Molecular Weight

205.2099

Monoisotopic Molecular Weight

205.073893223

IUPAC Name

3-hydroxy-3-(1H-indol-3-yl)propanoic acid

Traditional Name

3-hydroxy-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(CC(O)=O)C1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C11H11NO3/c13-10(5-11(14)15)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H,5H2,(H,14,15)

InChI Key

HWRVAGPWLQXABS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
3-alkylindole
Indole
Beta-hydroxy acid
Hydroxy acid
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Aromatic alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059765)

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	2.5 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.08	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.41 m³·mol⁻¹	ChemAxon
Polarizability	20.83 Å³	ChemAxon
Number of Rings	2	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]+	146.442	31661259
DarkChem	[M-H]-	144.089	31661259
DeepCCS	[M+H]+	139.244	30932474
DeepCCS	[M-H]-	136.848	30932474
DeepCCS	[M-2H]-	171.572	30932474
DeepCCS	[M+Na]+	146.259	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	145.6	32859911
AllCCS	[M+Na-2H]-	145.7	32859911
AllCCS	[M+HCOO]-	145.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Indolehydracrylic acid	OC(CC(O)=O)C1=CNC2=C1C=CC=C2	3733.1	Standard polar	33892256
3-Indolehydracrylic acid	OC(CC(O)=O)C1=CNC2=C1C=CC=C2	1660.3	Standard non polar	33892256
3-Indolehydracrylic acid	OC(CC(O)=O)C1=CNC2=C1C=CC=C2	2191.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Indolehydracrylic acid,1TMS,isomer #1	C[Si](C)(C)OC(CC(=O)O)C1=C[NH]C2=CC=CC=C12	2158.6	Semi standard non polar	33892256
3-Indolehydracrylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(O)C1=C[NH]C2=CC=CC=C12	2188.1	Semi standard non polar	33892256
3-Indolehydracrylic acid,1TMS,isomer #3	C[Si](C)(C)N1C=C(C(O)CC(=O)O)C2=CC=CC=C21	2264.1	Semi standard non polar	33892256
3-Indolehydracrylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C1=C[NH]C2=CC=CC=C12	2149.7	Semi standard non polar	33892256
3-Indolehydracrylic acid,2TMS,isomer #2	C[Si](C)(C)OC(CC(=O)O)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2203.3	Semi standard non polar	33892256
3-Indolehydracrylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(O)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2216.5	Semi standard non polar	33892256
3-Indolehydracrylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2192.1	Semi standard non polar	33892256
3-Indolehydracrylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2169.9	Standard non polar	33892256
3-Indolehydracrylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2332.8	Standard polar	33892256
3-Indolehydracrylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC(=O)O)C1=C[NH]C2=CC=CC=C12	2452.9	Semi standard non polar	33892256
3-Indolehydracrylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(O)C1=C[NH]C2=CC=CC=C12	2449.2	Semi standard non polar	33892256
3-Indolehydracrylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(C(O)CC(=O)O)C2=CC=CC=C21	2524.0	Semi standard non polar	33892256
3-Indolehydracrylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=CC=C12	2661.2	Semi standard non polar	33892256
3-Indolehydracrylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(=O)O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2676.1	Semi standard non polar	33892256
3-Indolehydracrylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2688.3	Semi standard non polar	33892256
3-Indolehydracrylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2838.4	Semi standard non polar	33892256
3-Indolehydracrylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2782.3	Standard non polar	33892256
3-Indolehydracrylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2650.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Indolehydracrylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014v-3900000000-efe0e8bbc3ede7e9651c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Indolehydracrylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-4091000000-81aa312da86ef18e70f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Indolehydracrylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Indolehydracrylic 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-Indolehydracrylic acid 10V, Positive-QTOF	splash10-000i-0910000000-08f68fece44199b18f45	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 20V, Positive-QTOF	splash10-0079-0900000000-fece40ce37114642f69a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 40V, Positive-QTOF	splash10-002f-2900000000-433964bb3ce56395d1b2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 10V, Negative-QTOF	splash10-0udi-1980000000-9953224a479ed9738957	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 20V, Negative-QTOF	splash10-014i-1910000000-9a920ecf6e57cd0a12a2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 40V, Negative-QTOF	splash10-014i-3900000000-a6aac30e0ef811553742	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 10V, Negative-QTOF	splash10-02tc-0910000000-b750016d270483591000	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 20V, Negative-QTOF	splash10-014i-1900000000-c47437c0332ee628df03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 40V, Negative-QTOF	splash10-014i-0900000000-89c3f30c8225ba6d5d62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 10V, Positive-QTOF	splash10-0ap0-0940000000-b7c0574b4e36035a8562	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 20V, Positive-QTOF	splash10-014i-0900000000-5ea100ed9d98e8ec4367	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Indolehydracrylic acid 40V, Positive-QTOF	splash10-014l-2900000000-c3d39b4e38c90494cda8	2021-09-25	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

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

69733299

PDB ID

Not Available

ChEBI ID

89877

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-Indolehydracrylic acid (HMDB0059765)

MOL for HMDB0059765 (3-Indolehydracrylic acid)

3D MOL for HMDB0059765 (3-Indolehydracrylic acid)

3D SDF for HMDB0059765 (3-Indolehydracrylic acid)

3D-SDF for HMDB0059765 (3-Indolehydracrylic acid)

PDB for HMDB0059765 (3-Indolehydracrylic acid)

3D PDB for HMDB0059765 (3-Indolehydracrylic acid)

SMILES for HMDB0059765 (3-Indolehydracrylic acid)

INCHI for HMDB0059765 (3-Indolehydracrylic acid)

Structure for HMDB0059765 (3-Indolehydracrylic acid)

3D Structure for HMDB0059765 (3-Indolehydracrylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra