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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:57:44 UTC

Update Date

2023-02-21 17:26:40 UTC

HMDB ID

HMDB0038628

Secondary Accession Numbers

HMDB38628

Metabolite Identification

Common Name

Hydroxymethyl indol-3-yl ketone

Description

Hydroxymethyl indol-3-yl ketone belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Hydroxymethyl indol-3-yl ketone has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make hydroxymethyl indol-3-yl ketone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxymethyl indol-3-yl ketone.

Structure

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


  Mrv0541 05061310332D          

 13 14  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038628

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2

> <INCHI_KEY>
IBLZDDPFMAFWKP-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.022118940493574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-(1H-indol-3-yl)ethan-1-one

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8124072816666665

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.887871689929828

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.970763314133286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.348616101667295

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
49.2495

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-(1H-indol-3-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -0.332  -1.653   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.680  -1.012   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    8   11                                                       
CONECT    6   10   12                                                       
CONECT    7    3    8    9                                                  
CONECT    8    5    7   10                                                  
CONECT    9    4    7   11                                                  
CONECT   10    6    8   13                                                  
CONECT   11    5    9                                                       
CONECT   12    6                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Hydroxyacetyl)indole	ChEMBL, HMDB, MeSH
3-(Hydroxylacetyl)-indole	ChEMBL, HMDB
2-Hydroxy-1-(1H-indol-3-yl)-ethanone	HMDB
2-Hydroxy-1-(1H-indol-3-yl)ethanone	HMDB
2-Hydroxy-1-(1H-indol-3-yl)ethanone, 9ci	HMDB
3-Glyceroindole	HMDB
Hydroxymethyl indol-3-yl ketone, 8ci	HMDB
INDOLE-3-ketol	HMDB

Chemical Formula

C₁₀H₉NO₂

Average Molecular Weight

175.184

Monoisotopic Molecular Weight

175.063328537

IUPAC Name

2-hydroxy-1-(1H-indol-3-yl)ethan-1-one

Traditional Name

2-hydroxy-1-(1H-indol-3-yl)ethanone

CAS Registry Number

2400-51-3

SMILES

OCC(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2

InChI Key

IBLZDDPFMAFWKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl ketone
Aryl alkyl ketone
Substituted pyrrole
Benzenoid
Alpha-hydroxy ketone
Pyrrole
Vinylogous amide
Heteroaromatic compound
Ketone
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (INDOLE-3-KETOL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038628)
Cytoplasm (HMDB: HMDB0038628)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038628)

Source

Exogenous

Exogenous (HMDB: HMDB0038628)

Food

Food (HMDB: HMDB0038628)

Plant (HMDB: HMDB0038628)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038628)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 - 174 °C	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	3.11 g/L	ALOGPS
logP	1.23	ALOGPS
logP	0.81	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.25 m³·mol⁻¹	ChemAxon
Polarizability	18.02 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]+	138.951	31661259
DarkChem	[M-H]-	137.1	31661259
DeepCCS	[M-2H]-	170.351	30932474
DeepCCS	[M+Na]+	145.889	30932474
AllCCS	[M+H]+	137.4	32859911
AllCCS	[M+H-H2O]+	133.0	32859911
AllCCS	[M+NH4]+	141.6	32859911
AllCCS	[M+Na]+	142.8	32859911
AllCCS	[M-H]-	137.5	32859911
AllCCS	[M+Na-2H]-	137.9	32859911
AllCCS	[M+HCOO]-	138.4	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 × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.61 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7936 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1604.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	355.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	116.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	205.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.7 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	384.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	829.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	358.5 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	1127.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	402.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	189.2 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	110.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxymethyl indol-3-yl ketone	OCC(=O)C1=CNC2=CC=CC=C12	3049.2	Standard polar	33892256
Hydroxymethyl indol-3-yl ketone	OCC(=O)C1=CNC2=CC=CC=C12	1780.9	Standard non polar	33892256
Hydroxymethyl indol-3-yl ketone	OCC(=O)C1=CNC2=CC=CC=C12	2092.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxymethyl indol-3-yl ketone,1TMS,isomer #1	C[Si](C)(C)OCC(=O)C1=C[NH]C2=CC=CC=C12	1941.1	Semi standard non polar	33892256
Hydroxymethyl indol-3-yl ketone,1TMS,isomer #2	C[Si](C)(C)N1C=C(C(=O)CO)C2=CC=CC=C21	1924.6	Semi standard non polar	33892256
Hydroxymethyl indol-3-yl ketone,2TMS,isomer #1	C[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C12	1969.5	Semi standard non polar	33892256
Hydroxymethyl indol-3-yl ketone,2TMS,isomer #1	C[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C12	2020.4	Standard non polar	33892256
Hydroxymethyl indol-3-yl ketone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)C1=C[NH]C2=CC=CC=C12	2207.3	Semi standard non polar	33892256
Hydroxymethyl indol-3-yl ketone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C(=O)CO)C2=CC=CC=C21	2195.9	Semi standard non polar	33892256
Hydroxymethyl indol-3-yl ketone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2418.4	Semi standard non polar	33892256
Hydroxymethyl indol-3-yl ketone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2414.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1900000000-f0354f847d1bcba7e54f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone GC-MS (1 TMS) - 70eV, Positive	splash10-006x-7920000000-76da93fdc1f5a0d4564d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone 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 - Hydroxymethyl indol-3-yl ketone 10V, Positive-QTOF	splash10-004i-0900000000-48f9d541dc7ff0d5d8c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Positive-QTOF	splash10-056u-0900000000-18c2302d18bc0cc781cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Positive-QTOF	splash10-066u-3900000000-a61a12d6c203976c2aca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 10V, Negative-QTOF	splash10-00di-0900000000-6daee98b47fb048dfe0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Negative-QTOF	splash10-01bc-0900000000-b864bf3cf02b9c22bf51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Negative-QTOF	splash10-014i-2900000000-6da6e7a304522040bf0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 10V, Positive-QTOF	splash10-056r-0900000000-56cb2878a848064fa24f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Positive-QTOF	splash10-0a6u-1900000000-ecffaafaba460720cf07	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Positive-QTOF	splash10-00kf-3900000000-7552a431a3b2ae857c53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 10V, Negative-QTOF	splash10-00di-0900000000-d342c55bd638424704a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Negative-QTOF	splash10-00kf-0900000000-6ccc28bf8c18f592876e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Negative-QTOF	splash10-014i-0900000000-326abb80dd4d99983eec	2021-09-24	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

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

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

FDB018022

KNApSAcK ID

C00041264

Chemspider ID

173681

KEGG Compound ID

Not Available

BioCyc ID

INDOLE-3-KETOL

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

200631

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1794981

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 Hydroxymethyl indol-3-yl ketone (HMDB0038628)

MOL for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

3D MOL for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

3D SDF for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

3D-SDF for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

PDB for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

3D PDB for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

SMILES for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

INCHI for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

Structure for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

3D Structure for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra