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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:53:40 UTC

Update Date

2021-09-26 23:06:41 UTC

HMDB ID

HMDB0253448

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indantadol

Description

Indantadol belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on Indantadol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indantadol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indantadol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310211601322D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.9354    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    0.6979    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
    1.9233    1.9354    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
    1.1387    2.1904    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
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 N   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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253448

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CNC1CC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)

> <INCHI_KEY>
MNLULKBKWKTZPE-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.246

> <EXACT_MASS>
190.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.0682097380853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,3-dihydro-1H-inden-2-yl)amino]acetamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.5909521216666664

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.39706034271702

> <JCHEM_PKA_STRONGEST_BASIC>
8.607536416272508

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
54.94760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indantadol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   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       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.320   2.843   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.400   0.175   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -3.400   2.843   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0253448
HETATM    1  N1  UNL     1      -4.782  -0.137   1.043  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.851   0.040  -0.028  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.287   0.240  -1.181  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.385  -0.006   0.182  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.718   0.201  -1.051  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.301   0.197  -1.042  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.312  -1.113  -0.622  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.687  -0.676  -0.186  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.856  -1.417  -0.047  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.043  -0.851   0.363  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.015   0.501   0.631  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.885   1.271   0.507  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.701   0.668   0.091  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.330   1.190  -0.136  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.450  -0.028   2.027  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.774  -0.369   0.835  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.136   0.815   0.903  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.108  -0.950   0.694  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.105   0.878  -1.704  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.044   0.417  -2.082  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.411  -1.779  -1.527  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.196  -1.639   0.179  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.837  -2.483  -0.269  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.951  -1.439   0.469  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.949   0.945   0.952  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.875   2.337   0.722  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.143   1.236   0.884  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.342   2.195  -0.608  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    4
CONECT    4    5   17   18
CONECT    5    6   19
CONECT    6    7   14   20
CONECT    7    8   21   22
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-Indanyl)glycinamide	MeSH
N-(2-Indanyl)glycinamide hydrochloride	MeSH

Chemical Formula

C₁₁H₁₄N₂O

Average Molecular Weight

190.246

Monoisotopic Molecular Weight

190.110613079

IUPAC Name

2-[(2,3-dihydro-1H-inden-2-yl)amino]acetamide

Traditional Name

indantadol

CAS Registry Number

Not Available

SMILES

NC(=O)CNC1CC2=CC=CC=C2C1

InChI Identifier

InChI=1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)

InChI Key

MNLULKBKWKTZPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Indane
Aralkylamine
Benzenoid
Carboxamide group
Primary carboxylic acid amide
Secondary amine
Secondary aliphatic amine
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	0.79	ALOGPS
logP	0.59	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	16.4	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.95 m³·mol⁻¹	ChemAxon
Polarizability	21.07 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
DeepCCS	[M+H]+	141.314	30932474
DeepCCS	[M-H]-	138.763	30932474
DeepCCS	[M-2H]-	174.459	30932474
DeepCCS	[M+Na]+	149.889	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.5	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	146.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indantadol	NC(=O)CNC1CC2=CC=CC=C2C1	3043.5	Standard polar	33892256
Indantadol	NC(=O)CNC1CC2=CC=CC=C2C1	1719.1	Standard non polar	33892256
Indantadol	NC(=O)CNC1CC2=CC=CC=C2C1	1983.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indantadol,1TMS,isomer #1	C[Si](C)(C)NC(=O)CNC1CC2=CC=CC=C2C1	1967.3	Semi standard non polar	33892256
Indantadol,1TMS,isomer #1	C[Si](C)(C)NC(=O)CNC1CC2=CC=CC=C2C1	1852.5	Standard non polar	33892256
Indantadol,1TMS,isomer #1	C[Si](C)(C)NC(=O)CNC1CC2=CC=CC=C2C1	2393.0	Standard polar	33892256
Indantadol,1TMS,isomer #2	C[Si](C)(C)N(CC(N)=O)C1CC2=CC=CC=C2C1	1974.3	Semi standard non polar	33892256
Indantadol,1TMS,isomer #2	C[Si](C)(C)N(CC(N)=O)C1CC2=CC=CC=C2C1	1882.8	Standard non polar	33892256
Indantadol,1TMS,isomer #2	C[Si](C)(C)N(CC(N)=O)C1CC2=CC=CC=C2C1	2645.8	Standard polar	33892256
Indantadol,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CNC1CC2=CC=CC=C2C1)[Si](C)(C)C	2077.5	Semi standard non polar	33892256
Indantadol,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CNC1CC2=CC=CC=C2C1)[Si](C)(C)C	2069.1	Standard non polar	33892256
Indantadol,2TMS,isomer #1	C[Si](C)(C)N(C(=O)CNC1CC2=CC=CC=C2C1)[Si](C)(C)C	2365.2	Standard polar	33892256
Indantadol,2TMS,isomer #2	C[Si](C)(C)NC(=O)CN(C1CC2=CC=CC=C2C1)[Si](C)(C)C	2005.4	Semi standard non polar	33892256
Indantadol,2TMS,isomer #2	C[Si](C)(C)NC(=O)CN(C1CC2=CC=CC=C2C1)[Si](C)(C)C	2057.3	Standard non polar	33892256
Indantadol,2TMS,isomer #2	C[Si](C)(C)NC(=O)CN(C1CC2=CC=CC=C2C1)[Si](C)(C)C	2432.8	Standard polar	33892256
Indantadol,3TMS,isomer #1	C[Si](C)(C)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1CC2=CC=CC=C2C1	2117.3	Semi standard non polar	33892256
Indantadol,3TMS,isomer #1	C[Si](C)(C)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1CC2=CC=CC=C2C1	2241.9	Standard non polar	33892256
Indantadol,3TMS,isomer #1	C[Si](C)(C)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1CC2=CC=CC=C2C1	2330.5	Standard polar	33892256
Indantadol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CNC1CC2=CC=CC=C2C1	2201.0	Semi standard non polar	33892256
Indantadol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CNC1CC2=CC=CC=C2C1	2132.8	Standard non polar	33892256
Indantadol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CNC1CC2=CC=CC=C2C1	2541.6	Standard polar	33892256
Indantadol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(N)=O)C1CC2=CC=CC=C2C1	2207.0	Semi standard non polar	33892256
Indantadol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(N)=O)C1CC2=CC=CC=C2C1	2161.3	Standard non polar	33892256
Indantadol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(N)=O)C1CC2=CC=CC=C2C1	2781.4	Standard polar	33892256
Indantadol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CNC1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C	2543.9	Semi standard non polar	33892256
Indantadol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CNC1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C	2590.3	Standard non polar	33892256
Indantadol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CNC1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C	2548.0	Standard polar	33892256
Indantadol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CN(C1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C	2451.6	Semi standard non polar	33892256
Indantadol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CN(C1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C	2548.0	Standard non polar	33892256
Indantadol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CN(C1CC2=CC=CC=C2C1)[Si](C)(C)C(C)(C)C	2631.5	Standard polar	33892256
Indantadol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CC2=CC=CC=C2C1	2784.2	Semi standard non polar	33892256
Indantadol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CC2=CC=CC=C2C1	2912.0	Standard non polar	33892256
Indantadol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CC2=CC=CC=C2C1	2607.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indantadol GC-MS (Non-derivatized) - 70eV, Positive	splash10-015d-4900000000-fdd5d4056a935c6320c2	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indantadol 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 - Indantadol 10V, Positive-QTOF	splash10-0007-0900000000-fdc3b283c10f7899eaa2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 20V, Positive-QTOF	splash10-0002-0900000000-4b08c4d89fc44dfc05e1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 40V, Positive-QTOF	splash10-014i-3900000000-bd12dbfb30e73b51d6dc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 10V, Negative-QTOF	splash10-000i-0900000000-37e3db5d72a073808911	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 20V, Negative-QTOF	splash10-000i-3900000000-3c15ed16d6d9a14ec82b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 40V, Negative-QTOF	splash10-0006-9100000000-a07d1a50edc65b22b914	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 10V, Positive-QTOF	splash10-01dl-2900000000-6dfe01edf4c498a718b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 20V, Positive-QTOF	splash10-014i-3900000000-9d1fec0815b925aa8eae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 40V, Positive-QTOF	splash10-00kf-9700000000-eefbd4dcc1d84627a5fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 10V, Negative-QTOF	splash10-0079-6900000000-63bec569a692a219984f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 20V, Negative-QTOF	splash10-014l-2900000000-35a0930043e9b8dfc960	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indantadol 40V, Negative-QTOF	splash10-014i-3900000000-788cd882395cbb62df88	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12664

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8368117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Indantadol

METLIN ID

Not Available

PubChem Compound

10192617

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Indantadol (HMDB0253448)

MOL for HMDB0253448 (Indantadol)

3D MOL for HMDB0253448 (Indantadol)

3D SDF for HMDB0253448 (Indantadol)

3D-SDF for HMDB0253448 (Indantadol)

PDB for HMDB0253448 (Indantadol)

3D PDB for HMDB0253448 (Indantadol)

SMILES for HMDB0253448 (Indantadol)

INCHI for HMDB0253448 (Indantadol)

Structure for HMDB0253448 (Indantadol)

3D Structure for HMDB0253448 (Indantadol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra