Hmdb loader

Showing metabocard for indole-3-glycol aldehyde (HMDB0304393)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:26:37 UTC
Update Date2021-09-24 09:26:37 UTC
HMDB IDHMDB0304393
Secondary Accession NumbersNone
Metabolite Identification
Common Nameindole-3-glycol aldehyde
DescriptionIndole-3-glycol aldehyde, also known as 2-hydroxy-2-(1h-indol-3-yl)acetaldehyde, is a member of the class of compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Indole-3-glycol aldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Indole-3-glycol aldehyde can be found in a number of food items such as tree fern, jostaberry, pitanga, and pine nut, which makes indole-3-glycol aldehyde a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304393 (indole-3-glycol aldehyde)


  Mrv1533005141521452D          

 13 14  0  0  0  0            999 V2000
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    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   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0304393 (indole-3-glycol aldehyde)

HMDB0304393
     RDKit          3D
indole-3-glycol aldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.2024    0.3591    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    0.0253   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.6560    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.8325    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.2431    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.6034    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    2.0226    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.9718   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.8688   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.3543   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.4586   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -1.3503   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -0.1275   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    0.2081   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -1.6080   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.7437    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    2.2057    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    2.9986    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.7395   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.4620   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -2.4469   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.2060   -0.3712 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
  3  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
  2 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
Download

3D SDF for HMDB0304393 (indole-3-glycol aldehyde)


  Mrv1533005141521452D          

 13 14  0  0  0  0            999 V2000
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    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   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304393

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
XKZDNWMDLGQXML-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.187

> <EXACT_MASS>
175.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.767255477138743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.8359813853333334

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.126096754961353

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.95869601886633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6873470831082757

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
48.8649

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-indoleglycolaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304393 (indole-3-glycol aldehyde)

HMDB0304393
     RDKit          3D
indole-3-glycol aldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.2024    0.3591    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    0.0253   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.6560    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.8325    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.2431    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.6034    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    2.0226    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.9718   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.8688   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.3543   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.4586   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -1.3503   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -0.1275   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    0.2081   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -1.6080   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.7437    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    2.2057    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    2.9986    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.7395   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.4620   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -2.4469   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.2060   -0.3712 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
  3  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
  2 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
Download

PDB for HMDB0304393 (indole-3-glycol aldehyde)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.143   1.728   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.204   4.017   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8    1                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0304393 (indole-3-glycol aldehyde)

COMPND    HMDB0304393
HETATM    1  O1  UNL     1      -4.202   0.359   0.224  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.182   0.025  -0.333  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.047  -0.656   0.366  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.356  -0.832   1.714  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.862   0.243   0.274  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.789   1.603   0.485  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.474   2.023   0.297  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.281   0.972  -0.043  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.620   0.869  -0.334  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.151  -0.354  -0.646  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.314  -1.459  -0.659  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.973  -1.350  -0.367  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.434  -0.128  -0.053  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.032   0.208  -1.400  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.841  -1.608  -0.119  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.621  -1.744   1.925  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.645   2.206   0.760  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.839   2.999   0.385  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.243   1.740  -0.316  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.224  -0.462  -0.883  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.727  -2.447  -0.908  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.297  -2.206  -0.371  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    5   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
Download

SMILES for HMDB0304393 (indole-3-glycol aldehyde)

OC(C=O)C1=CNC2=C1C=CC=C2
Download

INCHI for HMDB0304393 (indole-3-glycol aldehyde)

InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-IndolylglycolaldehydeChEBI
3-IndoleglycolaldehydeKEGG
Chemical FormulaC10H9NO2
Average Molecular Weight175.187
Monoisotopic Molecular Weight175.063328534
IUPAC Name2-hydroxy-2-(1H-indol-3-yl)acetaldehyde
Traditional Name3-indoleglycolaldehyde
CAS Registry NumberNot Available
SMILES
OC(C=O)C1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H
InChI KeyXKZDNWMDLGQXML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Azacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.27ALOGPS
logP0.84ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.86 m³·mol⁻¹ChemAxon
Polarizability17.77 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
AllCCS[M+H]+138.54332859911
AllCCS[M+H-H2O]+134.1132859911
AllCCS[M+Na]+143.86632859911
AllCCS[M+NH4]+142.67532859911
AllCCS[M-H]-137.38832859911
AllCCS[M+Na-2H]-137.76732859911
AllCCS[M+HCOO]-138.26432859911
DeepCCS[M+H]+135.41630932474
DeepCCS[M-H]-132.69730932474
DeepCCS[M-2H]-168.65830932474
DeepCCS[M+Na]+144.15530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.5175 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.69 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1189.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid79.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid373.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid638.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid159.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1047.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid219.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate577.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA207.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water195.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
indole-3-glycol aldehyde,2TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1=C[NH]C2=CC=CC=C122156.1Semi standard non polar33892256
indole-3-glycol aldehyde,2TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1=C[NH]C2=CC=CC=C121997.0Standard non polar33892256
indole-3-glycol aldehyde,2TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1=C[NH]C2=CC=CC=C122249.2Standard polar33892256
indole-3-glycol aldehyde,2TMS,isomer #2C[Si](C)(C)OC(C=O)C1=CN([Si](C)(C)C)C2=CC=CC=C121971.2Semi standard non polar33892256
indole-3-glycol aldehyde,2TMS,isomer #2C[Si](C)(C)OC(C=O)C1=CN([Si](C)(C)C)C2=CC=CC=C121911.1Standard non polar33892256
indole-3-glycol aldehyde,2TMS,isomer #2C[Si](C)(C)OC(C=O)C1=CN([Si](C)(C)C)C2=CC=CC=C122098.8Standard polar33892256
indole-3-glycol aldehyde,2TMS,isomer #3C[Si](C)(C)OC=C(O)C1=CN([Si](C)(C)C)C2=CC=CC=C122169.5Semi standard non polar33892256
indole-3-glycol aldehyde,2TMS,isomer #3C[Si](C)(C)OC=C(O)C1=CN([Si](C)(C)C)C2=CC=CC=C122129.0Standard non polar33892256
indole-3-glycol aldehyde,2TMS,isomer #3C[Si](C)(C)OC=C(O)C1=CN([Si](C)(C)C)C2=CC=CC=C122208.6Standard polar33892256
indole-3-glycol aldehyde,3TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C122213.4Semi standard non polar33892256
indole-3-glycol aldehyde,3TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C122146.1Standard non polar33892256
indole-3-glycol aldehyde,3TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C122167.7Standard polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=CC=C122623.9Semi standard non polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=CC=C122395.4Standard non polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=CC=C122482.9Standard polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122414.3Semi standard non polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122322.1Standard non polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C=O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122341.9Standard polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122609.6Semi standard non polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122508.6Standard non polar33892256
indole-3-glycol aldehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122451.0Standard polar33892256
indole-3-glycol aldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122783.3Semi standard non polar33892256
indole-3-glycol aldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122708.4Standard non polar33892256
indole-3-glycol aldehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122481.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 10V, Positive-QTOFsplash10-004i-0900000000-9eb0265c8a9ea57a6a022019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 20V, Positive-QTOFsplash10-056r-0900000000-d161a56368da594ef7f72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 40V, Positive-QTOFsplash10-056u-3900000000-ef3b0d644c0534803ee92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 10V, Negative-QTOFsplash10-00di-0900000000-a75754e20ca2bb05b17c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 20V, Negative-QTOFsplash10-01b9-0900000000-d305932214665971982b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 40V, Negative-QTOFsplash10-014i-1900000000-78fa841ba26333558ca92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 10V, Positive-QTOFsplash10-0059-0900000000-2aa51e20d60abb986e3f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 20V, Positive-QTOFsplash10-0059-0900000000-b17cf61a13a1e14e4c472021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 40V, Positive-QTOFsplash10-014l-2900000000-d19619e76164ef86979f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 10V, Negative-QTOFsplash10-01b9-0900000000-bcf61a46a812bcd93d642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 20V, Negative-QTOFsplash10-014i-0900000000-52ea5c8fbc3e508da8192021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol aldehyde 40V, Negative-QTOFsplash10-014i-0900000000-89c3f30c8225ba6d5d622021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030940
KNApSAcK IDNot Available
Chemspider ID388979
KEGG Compound IDC03230
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439951
PDB IDNot Available
ChEBI ID15976
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available