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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:16 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0038990

Secondary Accession Numbers

HMDB38990

Metabolite Identification

Common Name

Methyl 5-hydroxyoxindole-3-acetate

Description

Methyl 5-hydroxyoxindole-3-acetate 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. Methyl 5-hydroxyoxindole-3-acetate has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make methyl 5-hydroxyoxindole-3-acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 5-hydroxyoxindole-3-acetate.

Structure

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


  Mrv0541 08271307252D          

 16 17  0  0  0  0            999 V2000
   -1.1509    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038990

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1C(=O)NC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO4/c1-16-10(14)5-8-7-4-6(13)2-3-9(7)12-11(8)15/h2-4,8,13H,5H2,1H3,(H,12,15)

> <INCHI_KEY>
PQPVNWBNDOFPBO-UHFFFAOYSA-N

> <FORMULA>
C11H11NO4

> <MOLECULAR_WEIGHT>
221.2093

> <EXACT_MASS>
221.068807845

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.609111927646325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.5816920996666666

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.598305495413822

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.363165187392585

> <JCHEM_PKA_STRONGEST_BASIC>
-5.490898262330624

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
57.1758

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(5-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0      -2.148   0.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.815  -0.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.650   0.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.126   1.719   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.632   2.039   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.108   3.504   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.663   0.895   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.169   1.215   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.095  -0.991   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.555  -0.991   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.650  -2.237   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.815  -1.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.148  -2.531   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.482  -1.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.482  -0.221   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.816   0.549   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0038990
HETATM    1  C1  UNL     1       3.821  -1.157   1.548  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.865  -1.592   0.590  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.100  -0.690  -0.156  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.343   0.539   0.109  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.107  -1.127  -1.153  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.173  -0.029  -1.526  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.751  -0.401  -2.609  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.493  -1.176  -3.613  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.988   0.228  -2.382  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.966   0.665  -1.011  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.010   1.181  -0.232  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.856   1.363   1.121  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.673   1.040   1.730  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.542   1.230   3.100  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.637   0.530   0.950  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.777   0.347  -0.409  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.407  -0.344   1.062  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.532  -1.977   1.781  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.378  -0.770   2.477  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.519  -1.970  -0.732  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.658  -1.533  -2.033  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.683   0.923  -1.815  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.770   0.365  -3.040  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.936   1.429  -0.745  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.687   1.769   1.702  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.757   0.559   3.797  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.258   0.272   1.487  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   20   21
CONECT    6    7   16   22
CONECT    7    8    8    9
CONECT    9   10   23
CONECT   10   11   11   16
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   15
CONECT   14   26
CONECT   15   16   16   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl 5-hydroxyoxindole-3-acetic acid	Generator
Methyl 2-(2,5-dihydroxy-3H-indol-3-yl)acetic acid	Generator

Chemical Formula

C₁₁H₁₁NO₄

Average Molecular Weight

221.2093

Monoisotopic Molecular Weight

221.068807845

IUPAC Name

methyl 2-(5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

Traditional Name

methyl 2-(5-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(=O)NC2=CC=C(O)C=C12

InChI Identifier

InChI=1S/C11H11NO4/c1-16-10(14)5-8-7-4-6(13)2-3-9(7)12-11(8)15/h2-4,8,13H,5H2,1H3,(H,12,15)

InChI Key

PQPVNWBNDOFPBO-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
Indole
Dihydroindole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Methyl ester
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038990)
Cytoplasm (HMDB: HMDB0038990)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038990)

Source

Exogenous

Food

Food (HMDB: HMDB0038990)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038990)

Not Available

Nutrient (HMDB: HMDB0038990)

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	3.17 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.58	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.18 m³·mol⁻¹	ChemAxon
Polarizability	21.61 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]+	152.674	31661259
DarkChem	[M-H]-	148.899	31661259
DeepCCS	[M-2H]-	178.867	30932474
DeepCCS	[M+Na]+	153.75	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.3	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	149.3	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 5-hydroxyoxindole-3-acetate	COC(=O)CC1C(=O)NC2=CC=C(O)C=C12	3370.3	Standard polar	33892256
Methyl 5-hydroxyoxindole-3-acetate	COC(=O)CC1C(=O)NC2=CC=C(O)C=C12	2015.3	Standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate	COC(=O)CC1C(=O)NC2=CC=C(O)C=C12	2301.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 5-hydroxyoxindole-3-acetate,1TMS,isomer #1	COC(=O)CC1C(=O)NC2=CC=C(O[Si](C)(C)C)C=C21	2182.2	Semi standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate,1TMS,isomer #2	COC(=O)CC1C(=O)N([Si](C)(C)C)C2=CC=C(O)C=C21	2053.9	Semi standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate,2TMS,isomer #1	COC(=O)CC1C(=O)N([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C21	2118.5	Semi standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate,2TMS,isomer #1	COC(=O)CC1C(=O)N([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C21	2112.4	Standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate,1TBDMS,isomer #1	COC(=O)CC1C(=O)NC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21	2417.4	Semi standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate,1TBDMS,isomer #2	COC(=O)CC1C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C21	2296.4	Semi standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate,2TBDMS,isomer #1	COC(=O)CC1C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21	2607.6	Semi standard non polar	33892256
Methyl 5-hydroxyoxindole-3-acetate,2TBDMS,isomer #1	COC(=O)CC1C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21	2582.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-1910000000-eb633f5d37f755eb217b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-3290000000-f14161441c81302b77e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 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 - Methyl 5-hydroxyoxindole-3-acetate 10V, Positive-QTOF	splash10-00dl-0970000000-d0cc0268fba42399e5ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 20V, Positive-QTOF	splash10-074m-1920000000-c456cf918e254b379ffb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 40V, Positive-QTOF	splash10-03dl-3900000000-6f2366f49628cb5d2e77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 10V, Negative-QTOF	splash10-00di-0490000000-98dc826eb0c853b74a2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 20V, Negative-QTOF	splash10-00dr-3970000000-a2a00fcf010d6102adcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 40V, Negative-QTOF	splash10-0007-7900000000-1b2db6a2a8cc970d3324	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 10V, Negative-QTOF	splash10-0229-0690000000-9be193f924ce05e8ee18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 20V, Negative-QTOF	splash10-03dr-0900000000-48a6667ea67f7e364554	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 40V, Negative-QTOF	splash10-0006-9700000000-7734df35808ad36969a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 10V, Positive-QTOF	splash10-006x-0960000000-33b3ddf74cced3e5af72	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 20V, Positive-QTOF	splash10-0udj-0900000000-0c160dcba5130079c39c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 5-hydroxyoxindole-3-acetate 40V, Positive-QTOF	splash10-05ai-2900000000-b2a79a9a9b6b5b85a149	2021-09-25	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

Cytoplasm
Extracellular

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

FDB018477

KNApSAcK ID

Not Available

Chemspider ID

35014707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71391107

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Methyl 5-hydroxyoxindole-3-acetate (HMDB0038990)

MOL for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

3D MOL for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

3D SDF for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

3D-SDF for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

PDB for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

3D PDB for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

SMILES for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

INCHI for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

Structure for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

3D Structure for HMDB0038990 (Methyl 5-hydroxyoxindole-3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra