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Showing metabocard for Hydroxymethyl indol-3-yl ketone (HMDB0038628)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:44 UTC
Update Date2023-02-21 17:26:40 UTC
HMDB IDHMDB0038628
Secondary Accession Numbers
  • HMDB38628
Metabolite Identification
Common NameHydroxymethyl indol-3-yl ketone
DescriptionHydroxymethyl 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
Data?1677000400
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


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

HMDB0038628
     RDKit          3D
Hydroxymethyl indol-3-yl ketone
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.9766    0.2789    1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.1290    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.1959   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.5723   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.4522    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.4928    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.8065    1.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.0162    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.9440   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.0337   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.8196   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.7315   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.1810    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.8406   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -2.1097   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -1.9258   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.9230    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.5351    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.6254    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.0245   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.5554   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -1.3844   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)


  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

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

HMDB0038628
     RDKit          3D
Hydroxymethyl indol-3-yl ketone
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.9766    0.2789    1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.1290    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.1959   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.5723   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.4522    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.4928    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.8065    1.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.0162    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.9440   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.0337   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -0.8196   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.7315   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.1810    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.8406   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -2.1097   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -1.9258   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.9230    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.5351    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.6254    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.0245   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.5554   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -1.3844   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

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

COMPND    HMDB0038628
HETATM    1  O1  UNL     1       2.977   0.279   1.516  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.062  -0.129   0.726  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.428  -1.196  -0.211  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.787  -1.572  -0.033  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.736   0.452   0.776  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.356   1.493   1.653  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.921   1.807   1.455  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.415   1.016   0.478  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.666   0.944  -0.091  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.904   0.034  -1.084  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.930  -0.820  -1.540  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.673  -0.731  -0.953  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.404   0.181   0.054  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.313  -0.841  -1.259  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.846  -2.110  -0.019  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.149  -1.926  -0.900  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.064   1.923   2.360  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.471   2.535   1.956  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.450   1.625   0.271  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.890  -0.025  -1.534  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.107  -1.555  -2.337  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.116  -1.384  -1.284  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   14   15
CONECT    4   16
CONECT    5    6    6   13
CONECT    6    7   17
CONECT    7    8   18
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
END
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SMILES for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

OCC(=O)C1=CNC2=CC=CC=C12
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INCHI for HMDB0038628 (Hydroxymethyl indol-3-yl ketone)

InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Hydroxyacetyl)indoleChEMBL, HMDB, MeSH
3-(Hydroxylacetyl)-indoleChEMBL, HMDB
2-Hydroxy-1-(1H-indol-3-yl)-ethanoneHMDB
2-Hydroxy-1-(1H-indol-3-yl)ethanoneHMDB
2-Hydroxy-1-(1H-indol-3-yl)ethanone, 9ciHMDB
3-GlyceroindoleHMDB
Hydroxymethyl indol-3-yl ketone, 8ciHMDB
INDOLE-3-ketolHMDB
Chemical FormulaC10H9NO2
Average Molecular Weight175.184
Monoisotopic Molecular Weight175.063328537
IUPAC Name2-hydroxy-1-(1H-indol-3-yl)ethan-1-one
Traditional Name2-hydroxy-1-(1H-indol-3-yl)ethanone
CAS Registry Number2400-51-3
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 KeyIBLZDDPFMAFWKP-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point173 - 174 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.11 g/LALOGPS
logP1.23ALOGPS
logP0.81ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.97ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.25 m³·mol⁻¹ChemAxon
Polarizability18.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.95131661259
DarkChem[M-H]-137.131661259
DeepCCS[M-2H]-170.35130932474
DeepCCS[M+Na]+145.88930932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+141.632859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-138.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydroxymethyl indol-3-yl ketoneOCC(=O)C1=CNC2=CC=CC=C123049.2Standard polar33892256
Hydroxymethyl indol-3-yl ketoneOCC(=O)C1=CNC2=CC=CC=C121780.9Standard non polar33892256
Hydroxymethyl indol-3-yl ketoneOCC(=O)C1=CNC2=CC=CC=C122092.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxymethyl indol-3-yl ketone,1TMS,isomer #1C[Si](C)(C)OCC(=O)C1=C[NH]C2=CC=CC=C121941.1Semi standard non polar33892256
Hydroxymethyl indol-3-yl ketone,1TMS,isomer #2C[Si](C)(C)N1C=C(C(=O)CO)C2=CC=CC=C211924.6Semi standard non polar33892256
Hydroxymethyl indol-3-yl ketone,2TMS,isomer #1C[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C121969.5Semi standard non polar33892256
Hydroxymethyl indol-3-yl ketone,2TMS,isomer #1C[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C)C2=CC=CC=C122020.4Standard non polar33892256
Hydroxymethyl indol-3-yl ketone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)C1=C[NH]C2=CC=CC=C122207.3Semi standard non polar33892256
Hydroxymethyl indol-3-yl ketone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(=O)CO)C2=CC=CC=C212195.9Semi standard non polar33892256
Hydroxymethyl indol-3-yl ketone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122418.4Semi standard non polar33892256
Hydroxymethyl indol-3-yl ketone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122414.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1900000000-f0354f847d1bcba7e54f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone GC-MS (1 TMS) - 70eV, Positivesplash10-006x-7920000000-76da93fdc1f5a0d4564d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxymethyl indol-3-yl ketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 10V, Positive-QTOFsplash10-004i-0900000000-48f9d541dc7ff0d5d8c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Positive-QTOFsplash10-056u-0900000000-18c2302d18bc0cc781cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Positive-QTOFsplash10-066u-3900000000-a61a12d6c203976c2aca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 10V, Negative-QTOFsplash10-00di-0900000000-6daee98b47fb048dfe0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Negative-QTOFsplash10-01bc-0900000000-b864bf3cf02b9c22bf512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Negative-QTOFsplash10-014i-2900000000-6da6e7a304522040bf0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 10V, Positive-QTOFsplash10-056r-0900000000-56cb2878a848064fa24f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Positive-QTOFsplash10-0a6u-1900000000-ecffaafaba460720cf072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Positive-QTOFsplash10-00kf-3900000000-7552a431a3b2ae857c532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 10V, Negative-QTOFsplash10-00di-0900000000-d342c55bd638424704a52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 20V, Negative-QTOFsplash10-00kf-0900000000-6ccc28bf8c18f592876e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxymethyl indol-3-yl ketone 40V, Negative-QTOFsplash10-014i-0900000000-326abb80dd4d99983eec2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018022
KNApSAcK IDC00041264
Chemspider ID173681
KEGG Compound IDNot Available
BioCyc IDINDOLE-3-KETOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound200631
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1794981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .