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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:20:19 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0038991

Secondary Accession Numbers

HMDB38991

Metabolite Identification

Common Name

Methyl dioxindole-3-acetate

Description

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

Structure

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


  Mrv0541 08271307252D          

 16 17  0  0  0  0            999 V2000
   -1.9055   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038991

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1(O)C(=O)NC2=CC=CC=C12

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

> <INCHI_KEY>
BHWUWPHGCCRYBU-UHFFFAOYSA-N

> <FORMULA>
C11H11NO4

> <MOLECULAR_WEIGHT>
221.2093

> <EXACT_MASS>
221.068807845

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.327795157374617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.29373975833333366

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.678114428485799

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.485208880033573

> <JCHEM_PKA_STRONGEST_BASIC>
-4.273679468845271

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
56.44090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(3-hydroxy-2-oxo-1H-indol-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      -3.557  -2.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.223  -3.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.890  -2.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.890  -0.806   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.223  -0.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.557  -0.806   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.051   1.077   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.575  -0.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.909   0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.909   1.980   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.575   2.750   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.242   2.750   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.576   1.980   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.020  -1.576   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.480  -1.576   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.575  -2.822   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    4    7    9   15                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    8   14   16                                                  
CONECT   16    3   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0038991
HETATM    1  C1  UNL     1       4.526  -0.720   0.361  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.132  -0.796   0.689  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.382   0.347   0.653  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.927   1.430   0.336  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.949   0.345   0.976  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.099   0.391  -0.295  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.398   1.561  -1.013  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.315  -0.816  -1.124  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.396  -1.203  -1.654  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.944  -1.468  -1.212  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.954  -0.770  -0.499  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.295  -0.979  -0.280  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.031  -0.103   0.474  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.402   1.018   1.029  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.057   1.249   0.823  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.338   0.353   0.060  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.050  -0.210   1.180  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.684  -0.201  -0.602  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.936  -1.742   0.235  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.686  -0.580   1.517  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.709   1.258   1.560  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.447   2.302  -0.368  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.080  -2.367  -1.752  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.783  -1.835  -0.702  1.00  0.00           H  
HETATM   25  H9  UNL     1      -5.090  -0.262   0.651  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.039   1.670   1.615  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.623   2.130   1.274  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    8   16
CONECT    7   22
CONECT    8    9    9   10
CONECT   10   11   23
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₁H₁₁NO₄

Average Molecular Weight

221.2093

Monoisotopic Molecular Weight

221.068807845

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)CC1(O)C(=O)NC2=CC=CC=C12

InChI Identifier

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

InChI Key

BHWUWPHGCCRYBU-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
Benzenoid
Tertiary alcohol
Methyl ester
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038991)
Cytoplasm (HMDB: HMDB0038991)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038991)

Source

Exogenous

Food

Food (HMDB: HMDB0038991)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038991)

Not Available

Nutrient (HMDB: HMDB0038991)

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	2.52 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.29	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	-4.3	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	56.44 m³·mol⁻¹	ChemAxon
Polarizability	21.33 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]+	151.725	31661259
DarkChem	[M-H]-	148.395	31661259
DeepCCS	[M-2H]-	182.2	30932474
DeepCCS	[M+Na]+	157.059	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.4	32859911
AllCCS	[M+NH4]+	152.1	32859911
AllCCS	[M+Na]+	153.2	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 dioxindole-3-acetate	COC(=O)CC1(O)C(=O)NC2=CC=CC=C12	3248.5	Standard polar	33892256
Methyl dioxindole-3-acetate	COC(=O)CC1(O)C(=O)NC2=CC=CC=C12	1653.6	Standard non polar	33892256
Methyl dioxindole-3-acetate	COC(=O)CC1(O)C(=O)NC2=CC=CC=C12	1981.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl dioxindole-3-acetate,1TMS,isomer #1	COC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=CC=C21	1966.0	Semi standard non polar	33892256
Methyl dioxindole-3-acetate,1TMS,isomer #2	COC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=CC=C21	1869.9	Semi standard non polar	33892256
Methyl dioxindole-3-acetate,2TMS,isomer #1	COC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=CC=C21	1915.1	Semi standard non polar	33892256
Methyl dioxindole-3-acetate,2TMS,isomer #1	COC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=CC=C21	1941.0	Standard non polar	33892256
Methyl dioxindole-3-acetate,1TBDMS,isomer #1	COC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=CC=C21	2194.8	Semi standard non polar	33892256
Methyl dioxindole-3-acetate,1TBDMS,isomer #2	COC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2123.3	Semi standard non polar	33892256
Methyl dioxindole-3-acetate,2TBDMS,isomer #1	COC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2380.8	Semi standard non polar	33892256
Methyl dioxindole-3-acetate,2TBDMS,isomer #1	COC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2382.8	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 dioxindole-3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1900000000-7418c19fad66af8b75ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl dioxindole-3-acetate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3190000000-a6210b4ba8e0428d18e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl dioxindole-3-acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl dioxindole-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 dioxindole-3-acetate 10V, Positive-QTOF	splash10-00dl-0960000000-f7b248e2d68041673be6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 20V, Positive-QTOF	splash10-0002-1910000000-ed29a04050835fef8990	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 40V, Positive-QTOF	splash10-006x-8900000000-05bce9469ddd5a412c5b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 10V, Negative-QTOF	splash10-00di-1890000000-540ca97b4ce5780e57b0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 20V, Negative-QTOF	splash10-006t-3920000000-f7cb9fa54832aaa5b355	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 40V, Negative-QTOF	splash10-014l-6900000000-ef483201ccc1e4eea4e3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 10V, Negative-QTOF	splash10-0005-0900000000-2a8b7f24299e27dc2b66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 20V, Negative-QTOF	splash10-0005-1900000000-d974e83a9b1335f7423c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 40V, Negative-QTOF	splash10-0006-4900000000-38c0a2c689e7f2c971e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 10V, Positive-QTOF	splash10-00di-0190000000-76b3c5e937b1ebc8a017	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 20V, Positive-QTOF	splash10-006x-0920000000-fcd6b7b69d3aebaac077	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl dioxindole-3-acetate 40V, Positive-QTOF	splash10-006x-9300000000-a34598a5b9074ecbbd02	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

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

FDB018479

KNApSAcK ID

C00041665

Chemspider ID

35014708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14033762

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 dioxindole-3-acetate (HMDB0038991)

MOL for HMDB0038991 (Methyl dioxindole-3-acetate)

3D MOL for HMDB0038991 (Methyl dioxindole-3-acetate)

3D SDF for HMDB0038991 (Methyl dioxindole-3-acetate)

3D-SDF for HMDB0038991 (Methyl dioxindole-3-acetate)

PDB for HMDB0038991 (Methyl dioxindole-3-acetate)

3D PDB for HMDB0038991 (Methyl dioxindole-3-acetate)

SMILES for HMDB0038991 (Methyl dioxindole-3-acetate)

INCHI for HMDB0038991 (Methyl dioxindole-3-acetate)

Structure for HMDB0038991 (Methyl dioxindole-3-acetate)

3D Structure for HMDB0038991 (Methyl dioxindole-3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra