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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:19:00 UTC

Update Date

2019-07-23 07:13:23 UTC

HMDB ID

HMDB0060002

Secondary Accession Numbers

HMDB60002

Metabolite Identification

Common Name

Indole-3-carboxilic acid-O-sulphate

Description

Indole-3-carboxilic acid-O-sulphate belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. It is the best known of the auxins, and has been the subject of extensive studies by plant physiologists. indole-3-carboxylic acid (CHEBI:24809) is a indol-3-yl carboxylic acid (CHEBI:24810). Indole-3-carboxilic acid-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Indole-3-carboxilic acid-O-sulphate is a conjugate of Indole-3-carboxilic acid and sulphate. Indole-3-acetic acid (IAA) is the most common, naturally-occurring, plant hormone of the auxin class.

Structure

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


  Mrv1652304062013142D          

 16 17  0  0  0  0            999 V2000
   -1.4143    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060002

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)

> <INCHI_KEY>
BXPGPYRRSKPDOZ-UHFFFAOYSA-N

> <FORMULA>
C9H7NO5S

> <MOLECULAR_WEIGHT>
241.221

> <EXACT_MASS>
241.004493029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.638830412338482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1H-indole-3-carbonyloxy)sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
1.4542773706666667

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.902098502492333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9161048960461358

> <JCHEM_PKA_STRONGEST_BASIC>
-7.493326837105691

> <JCHEM_POLAR_SURFACE_AREA>
96.46000000000001

> <JCHEM_REFRACTIVITY>
54.67930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indole-3-carbonyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -2.640   0.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.974  -0.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.974  -1.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.640  -2.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.306  -1.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.306  -0.110   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.158  -2.126   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.063  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.158   0.366   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.634   1.830   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.122   2.229   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.426   2.947   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       2.520   3.717   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       4.008   4.115   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.431   4.806   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.919   5.204   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    7    6                                                  
CONECT    6    1    5    9                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Indole-3-carboxilate-O-sulfate	Generator
Indole-3-carboxilate-O-sulphate	Generator
Indole-3-carboxilic acid-O-sulfuric acid	Generator
Indole-3-carboxilic acid-O-sulphuric acid	Generator
(1H-Indole-3-carbonyloxy)sulfonate	Generator
(1H-Indole-3-carbonyloxy)sulphonate	Generator
(1H-Indole-3-carbonyloxy)sulphonic acid	Generator

Chemical Formula

C₉H₇NO₅S

Average Molecular Weight

241.221

Monoisotopic Molecular Weight

241.004493029

IUPAC Name

(1H-indole-3-carbonyloxy)sulfonic acid

Traditional Name

1H-indole-3-carbonyloxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)

InChI Key

BXPGPYRRSKPDOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Indole
Pyrrole-3-carboxylic acid or derivatives
Substituted pyrrole
Sulfuric acid monoester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Vinylogous amide
Carboxylic acid salt
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic salt
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

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	0.37 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	1.45	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.68 m³·mol⁻¹	ChemAxon
Polarizability	21.64 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]+	154.349	31661259
DarkChem	[M-H]-	151.053	31661259
DeepCCS	[M+H]+	141.833	30932474
DeepCCS	[M-H]-	139.437	30932474
DeepCCS	[M-2H]-	172.582	30932474
DeepCCS	[M+Na]+	147.745	30932474
AllCCS	[M+H]+	151.2	32859911
AllCCS	[M+H-H2O]+	147.3	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	155.9	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	145.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indole-3-carboxilic acid-O-sulphate	OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2	3628.5	Standard polar	33892256
Indole-3-carboxilic acid-O-sulphate	OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2	1639.5	Standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate	OS(=O)(=O)OC(=O)C1=CNC2=C1C=CC=C2	2480.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C12	2292.2	Semi standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C12	2232.7	Standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C12	3301.9	Standard polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #2	C[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C21	2242.6	Semi standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #2	C[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C21	2330.9	Standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TMS,isomer #2	C[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C21	3444.4	Standard polar	33892256
Indole-3-carboxilic acid-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2312.1	Semi standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2423.1	Standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C12	3002.1	Standard polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C12	2546.3	Semi standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C12	2503.6	Standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=C[NH]C2=CC=CC=C12	3290.0	Standard polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C21	2508.6	Semi standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C21	2537.3	Standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C(=O)OS(=O)(=O)O)C2=CC=CC=C21	3458.9	Standard polar	33892256
Indole-3-carboxilic acid-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2756.1	Semi standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2942.6	Standard non polar	33892256
Indole-3-carboxilic acid-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3067.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indole-3-carboxilic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2940000000-37b1e03c2a37f3d1d169	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indole-3-carboxilic acid-O-sulphate 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 - Indole-3-carboxilic acid-O-sulphate 10V, Positive-QTOF	splash10-006x-0190000000-ee7aa0a5821bda8c1986	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 20V, Positive-QTOF	splash10-006x-1980000000-ceb6ebb93685d5a260c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 40V, Positive-QTOF	splash10-0gbc-0900000000-7803f2c51ae5820f85c0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 10V, Negative-QTOF	splash10-00kr-0590000000-ec3f948c5b5bfd60cdb8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 20V, Negative-QTOF	splash10-014i-0920000000-f7eb3f385d0cfb67edcf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 40V, Negative-QTOF	splash10-014i-0900000000-c306d460274f2bfcc768	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 10V, Positive-QTOF	splash10-0006-0490000000-962b9cc056b0319d9671	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 20V, Positive-QTOF	splash10-0006-0900000000-17079d672f9b45547ab6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 40V, Positive-QTOF	splash10-014l-3900000000-d823dd1f95c5aafadfcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 10V, Negative-QTOF	splash10-000i-0090000000-8d494c133d0d227d0b7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 20V, Negative-QTOF	splash10-014i-0900000000-89c3f30c8225ba6d5d62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-carboxilic acid-O-sulphate 40V, Negative-QTOF	splash10-014i-0900000000-89c3f30c8225ba6d5d62	2021-10-12	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	Adult (>18 years old)	Male	Normal	22827565	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

124202109

PDB ID

Not Available

ChEBI ID

89621

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Indole-3-carboxilic acid-O-sulphate (HMDB0060002)

MOL for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

3D MOL for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

3D SDF for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

3D-SDF for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

PDB for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

3D PDB for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

SMILES for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

INCHI for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

Structure for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

3D Structure for HMDB0060002 (Indole-3-carboxilic acid-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra