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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:18:28 UTC

Update Date

2021-09-26 22:51:38 UTC

HMDB ID

HMDB0244118

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide

Description

1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 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

SKF
  Mrv0541 02231216572D          

 14 15  0  0  0  0            999 V2000
   -0.3607    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.7969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244118

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC2=C(CCNC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)

> <INCHI_KEY>
UGLLZXSYRBMNOS-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2S

> <MOLECULAR_WEIGHT>
212.269

> <EXACT_MASS>
212.061948328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.46050525957841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.004237116732422421

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.367832419896555

> <JCHEM_PKA_STRONGEST_BASIC>
8.623767557376791

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
54.77350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SKF                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.673   1.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.007   0.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.007  -0.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.673  -1.488   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -3.341  -1.488   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       0.660  -0.718   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.660   0.822   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.674  -2.258   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.571  -2.821   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -4.111  -0.154   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.994  -1.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.328   0.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.994   1.592   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.328  -0.718   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    6                                                       
CONECT    5    3    8    9   10                                             
CONECT    6    4    7   11                                                  
CONECT    7    1    6   13                                                  
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6   14                                                       
CONECT   12   13   14                                                       
CONECT   13    7   12                                                       
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0244118
HETATM    1  N1  UNL     1      -4.100  -0.368  -1.101  1.00  0.00           N  
HETATM    2  S1  UNL     1      -3.455   0.096   0.426  1.00  0.00           S  
HETATM    3  O1  UNL     1      -3.679  -0.940   1.481  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.075   1.385   0.870  1.00  0.00           O  
HETATM    5  C1  UNL     1      -1.721   0.319   0.243  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.236   1.564  -0.104  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.137   1.760  -0.254  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.023   0.721  -0.058  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.510  -0.513   0.289  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.838  -0.730   0.442  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.505  -1.613   0.492  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.533  -1.424  -0.524  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.316  -0.229  -0.167  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.458   1.001  -0.233  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.325  -0.584  -1.790  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.735  -1.195  -1.023  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.948   2.361  -0.252  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.492   2.738  -0.525  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.201  -1.712   0.714  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.045  -2.609   0.299  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.922  -1.512   1.503  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.065  -1.191  -1.442  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.812  -0.364   0.815  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.135  -0.188  -0.918  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.603   1.440  -1.253  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.757   1.788   0.477  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   14
CONECT    9   10   10   11
CONECT   10   19
CONECT   11   12   20   21
CONECT   12   13   22
CONECT   13   14   23   24
CONECT   14   25   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,4-Tetrahydro-isoquinoline-7-sulfonate amide	Generator
1,2,3,4-Tetrahydro-isoquinoline-7-sulphonate amide	Generator
1,2,3,4-Tetrahydro-isoquinoline-7-sulphonic acid amide	Generator
SK And F-29661	MeSH
SK And F 29661	MeSH
1,2,3,4-Tetrahydroisoquinoline-7-sulphonamide	Generator

Chemical Formula

C₉H₁₂N₂O₂S

Average Molecular Weight

212.269

Monoisotopic Molecular Weight

212.061948328

IUPAC Name

1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

Traditional Name

1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC2=C(CCNC2)C=C1

InChI Identifier

InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)

InChI Key

UGLLZXSYRBMNOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Aralkylamine
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Secondary aliphatic amine
Secondary amine
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.15	ALOGPS
logP	0.0042	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	10.37	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.77 m³·mol⁻¹	ChemAxon
Polarizability	21.46 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]+	141.642	30932474
DeepCCS	[M-H]-	139.247	30932474
DeepCCS	[M-2H]-	173.016	30932474
DeepCCS	[M+Na]+	147.658	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	144.2	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	145.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide	NS(=O)(=O)C1=CC2=C(CCNC2)C=C1	3299.4	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide	NS(=O)(=O)C1=CC2=C(CCNC2)C=C1	2294.5	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide	NS(=O)(=O)C1=CC2=C(CCNC2)C=C1	2275.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C2CCNCC2=C1	2249.7	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C2CCNCC2=C1	2051.1	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C2CCNCC2=C1	2717.2	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N1CCC2=CC=C(S(N)(=O)=O)C=C2C1	2307.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N1CCC2=CC=C(S(N)(=O)=O)C=C2C1	2181.2	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N1CCC2=CC=C(S(N)(=O)=O)C=C2C1	3219.8	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2CCNCC2=C1	2260.7	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2CCNCC2=C1	2258.4	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C2CCNCC2=C1	2789.1	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C2CCN([Si](C)(C)C)CC2=C1	2308.3	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C2CCN([Si](C)(C)C)CC2=C1	2295.7	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C2CCN([Si](C)(C)C)CC2=C1	2706.9	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N1CCC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C1	2299.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N1CCC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C1	2479.1	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N1CCC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C1	2733.8	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C2CCNCC2=C1	2534.7	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C2CCNCC2=C1	2330.8	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C2CCNCC2=C1	2853.9	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCC2=CC=C(S(N)(=O)=O)C=C2C1	2573.7	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCC2=CC=C(S(N)(=O)=O)C=C2C1	2413.3	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCC2=CC=C(S(N)(=O)=O)C=C2C1	3452.3	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2CCNCC2=C1	2782.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2CCNCC2=C1	2790.7	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C2CCNCC2=C1	2923.5	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C2CCN([Si](C)(C)C(C)(C)C)CC2=C1	2823.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C2CCN([Si](C)(C)C(C)(C)C)CC2=C1	2801.2	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C2CCN([Si](C)(C)C(C)(C)C)CC2=C1	2908.3	Standard polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1	3073.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1	3210.5	Standard non polar	33892256
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C1	2975.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-faef3201cac6bdc7cf18	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 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 - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 10V, Positive-QTOF	splash10-03di-0390000000-1da9980eb651039f2411	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 20V, Positive-QTOF	splash10-03ea-0930000000-8496455b48a8d6d2233c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 40V, Positive-QTOF	splash10-05o0-1900000000-9fb4e61d9f7bb47f2e5c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 10V, Negative-QTOF	splash10-03di-0090000000-2d9a1bc8c1bab9ab572c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 20V, Negative-QTOF	splash10-03di-2490000000-9bc5be18b21245afaa7c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 40V, Negative-QTOF	splash10-004i-9100000000-738680b29229c454273e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 10V, Negative-QTOF	splash10-03di-0090000000-d55c495ec2417fcad431	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 20V, Negative-QTOF	splash10-03di-2090000000-aab2c14a7944a38cb26d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 40V, Negative-QTOF	splash10-0gb9-4900000000-832e1a345f9bdaa53f4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 10V, Positive-QTOF	splash10-03di-0090000000-5a646f30b3662c2a101a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 20V, Positive-QTOF	splash10-03e9-0960000000-e1ce1973ef71aa31eaa4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide 40V, Positive-QTOF	splash10-0frx-4900000000-7a14f28a4fa99aa73b7f	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

DB03468

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

5226

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 1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide (HMDB0244118)

MOL for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

3D MOL for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

3D SDF for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

3D-SDF for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

PDB for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

3D PDB for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

SMILES for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

INCHI for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

Structure for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

3D Structure for HMDB0244118 (1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra