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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:15:37 UTC

Update Date

2023-02-21 17:29:49 UTC

HMDB ID

HMDB0060280

Secondary Accession Numbers

HMDB60280

Metabolite Identification

Common Name

4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline

Description

4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline is a very strong basic compound (based on its pKa). These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzopyridine.

Structure

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

  Mrv0541 05091314152D          

 13 14  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060280

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CNCC2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c11-7-1-5-3-10-4-9(13)6(5)2-8(7)12/h1-2,9-13H,3-4H2

> <INCHI_KEY>
RNIMUEXSLJYHIE-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13879846897037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroisoquinoline-4,6,7-triol

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-0.2503407045933349

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.55200803667444

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.181186392119551

> <JCHEM_PKA_STRONGEST_BASIC>
8.063318198521625

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
47.78489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrahydroisoquinoline-4,6,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    6    8                                                       
CONECT    3    5   10                                                       
CONECT    4    9   10                                                       
CONECT    5    1    3    6                                                  
CONECT    6    2    5    9                                                  
CONECT    7    1    8   11                                                  
CONECT    8    2    7   12                                                  
CONECT    9    4    6   13                                                  
CONECT   10    3    4                                                       
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₁NO₃

Average Molecular Weight

181.1885

Monoisotopic Molecular Weight

181.073893223

IUPAC Name

1,2,3,4-tetrahydroisoquinoline-4,6,7-triol

Traditional Name

1,2,3,4-tetrahydroisoquinoline-4,6,7-triol

CAS Registry Number

Not Available

SMILES

OC1CNCC2=CC(O)=C(O)C=C12

InChI Identifier

InChI=1S/C9H11NO3/c11-7-1-5-3-10-4-9(13)6(5)2-8(7)12/h1-2,9-13H,3-4H2

InChI Key

RNIMUEXSLJYHIE-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
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Polyol
Secondary amine
Azacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060280)

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
Water Solubility	22.5 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.25	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	8.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	47.78 m³·mol⁻¹	ChemAxon
Polarizability	18.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.664	31661259
DarkChem	[M-H]-	136.314	31661259
DeepCCS	[M-2H]-	172.371	30932474
DeepCCS	[M+Na]+	147.909	30932474
AllCCS	[M+H]+	139.8	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	143.9	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	138.0	32859911
AllCCS	[M+Na-2H]-	138.5	32859911
AllCCS	[M+HCOO]-	139.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline	OC1CNCC2=CC(O)=C(O)C=C12	2659.4	Standard polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline	OC1CNCC2=CC(O)=C(O)C=C12	1951.2	Standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline	OC1CNCC2=CC(O)=C(O)C=C12	2045.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1	C[Si](C)(C)OC1CNCC2=CC(O)=C(O)C=C21	2066.3	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(O)CNC2	2037.8	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)CNCC2O	2034.5	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #4	C[Si](C)(C)N1CC2=CC(O)=C(O)C=C2C(O)C1	2108.2	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O)C(O[Si](C)(C)C)CNC2	2001.4	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)CNCC2O[Si](C)(C)C	1991.7	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #3	C[Si](C)(C)OC1CN([Si](C)(C)C)CC2=CC(O)=C(O)C=C21	2086.6	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(O)CNC2	2052.1	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C=C1O)C(O)CN([Si](C)(C)C)C2	2044.7	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O)CN([Si](C)(C)C)CC2O	2043.5	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(O[Si](C)(C)C)CNC2	2031.2	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O)C(O[Si](C)(C)C)CN([Si](C)(C)C)C2	2031.2	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O)CN([Si](C)(C)C)CC2O[Si](C)(C)C	2023.7	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(O)CN([Si](C)(C)C)C2	2079.7	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(O[Si](C)(C)C)CN([Si](C)(C)C)C2	2086.3	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(O[Si](C)(C)C)CN([Si](C)(C)C)C2	2076.5	Standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C)C(O[Si](C)(C)C)CN([Si](C)(C)C)C2	2141.0	Standard polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CNCC2=CC(O)=C(O)C=C21	2316.7	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(O)CNC2	2335.4	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CNCC2O	2345.0	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC2=CC(O)=C(O)C=C2C(O)C1	2343.5	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(O[Si](C)(C)C(C)(C)C)CNC2	2480.9	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CNCC2O[Si](C)(C)C(C)(C)C	2472.5	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)CC2=CC(O)=C(O)C=C21	2538.5	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(O)CNC2	2560.3	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(O)CN([Si](C)(C)C(C)(C)C)C2	2532.1	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CN([Si](C)(C)C(C)(C)C)CC2O	2535.5	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CNC2	2707.0	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)C(O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)C2	2724.8	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O)CN([Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C	2727.0	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(O)CN([Si](C)(C)C(C)(C)C)C2	2792.7	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)C2	2964.0	Semi standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)C2	2903.7	Standard non polar	33892256
4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)C2	2612.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-0900000000-08deb03e5ebfcda48e0a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline GC-MS (3 TMS) - 70eV, Positive	splash10-00e9-4149000000-2846afbdc514690c9df0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 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 - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 10V, Positive-QTOF	splash10-03e9-0900000000-065f307db2420ac52e91	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 20V, Positive-QTOF	splash10-03dr-0900000000-f196a2ec04364004d8c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 40V, Positive-QTOF	splash10-00dr-5900000000-3bd71e9f2afe0e2a8c42	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 10V, Negative-QTOF	splash10-001i-0900000000-930abd23c8d4f08f125e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 20V, Negative-QTOF	splash10-01q9-0900000000-8f032f18b41d7105a478	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline 40V, Negative-QTOF	splash10-0a4l-3900000000-b85fd2447342f6f30286	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

3016280

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for 4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline (HMDB0060280)

MOL for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D MOL for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D SDF for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D-SDF for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

PDB for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D PDB for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

SMILES for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

INCHI for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

Structure for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D Structure for HMDB0060280 (4,6,7-Trihydroxy-1,2,3,4-tetrahydroisoquinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra