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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-13 11:53:05 UTC

Update Date

2021-09-14 15:20:37 UTC

HMDB ID

HMDB0042012

Secondary Accession Numbers

HMDB42012

Metabolite Identification

Common Name

Salsolinol

Description

Salsolinol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Salsolinol has been detected, but not quantified in, several different foods, such as bananas (Musa acuminata), cocoa beans (Theobroma cacao), french plantains (Musa X paradisiaca), and opium poppies (Papaver somniferum). This could make salsolinol a potential biomarker for the consumption of these foods. Salsolinol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Salsolinol.

Structure

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

Salsolinol
  Mrv1652303102016562D          

 13 14  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    4.2868   -1.6500    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  8  9  1  0  0  0  0
  8 10  2  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
  2 13  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042012

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1NCCC2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1

> <INCHI_KEY>
IBRKLUSXDYATLG-LURJTMIESA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.369291433266163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.067127845432129

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.826005630597773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.52443980965133

> <JCHEM_PKA_STRONGEST_BASIC>
8.492597186151377

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
50.99620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salsolinol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Salsolinol                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   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  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Salsolinol	HMDB
1,2,3,4-tetrahydro-1-Methyl-(S)-6,7-isoquinolinediol	HMDB
Salsolinol, (S)-isomer	MeSH, HMDB
Salsolinol hydrobromide	MeSH, HMDB
Salsolinol, (+-)-isomer	MeSH, HMDB
1-Methyl-6,7-dihydroxytetrahydroisoquinoline	MeSH, HMDB
Salsolinol	KEGG

Chemical Formula

C₁₀H₁₃NO₂

Average Molecular Weight

179.2157

Monoisotopic Molecular Weight

179.094628665

IUPAC Name

(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Traditional Name

salsolinol

CAS Registry Number

27740-96-1

SMILES

[H][C@@]1(C)NCCC2=CC(O)=C(O)C=C12

InChI Identifier

InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1

InChI Key

IBRKLUSXDYATLG-LURJTMIESA-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
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:113 )
Isoquinoline alkaloids (C09642 )

Ontology

Physiological effect

Health effect

Circulatory system disorder

Vascular disorder

Hypertension (HMDB: HMDB0042012)

Genetic disorder

Inborn errors of metabolism

Multiple system atrophy (HMDB: HMDB0042012)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)
Cerebrospinal fluid (HMDB: HMDB0042012)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)
Feces (HMDB: HMDB0042012)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0042012)

Source

Exogenous

Food

Food (HMDB: HMDB0042012)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Fruit

Tropical fruit

Custard apple (FooDB: FOOD00014)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Plant (HMDB: HMDB0042012)
Theobroma cacao (HMDB: HMDB0042012)

Endogenous (HMDB: HMDB0042012)

Process

Not Available

Role

Biological role

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	139.9	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002134
[M+H]+	Not Available	143.0	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002134

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.71 g/L	ALOGPS
logP	0.16	ALOGPS
logP	1.07	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	51 m³·mol⁻¹	ChemAxon
Polarizability	19.37 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]+	139.521	31661259
DarkChem	[M-H]-	138.221	31661259
DeepCCS	[M-2H]-	174.307	30932474
DeepCCS	[M+Na]+	148.811	30932474
AllCCS	[M+H]+	139.8	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	143.8	32859911
AllCCS	[M+Na]+	145.0	32859911
AllCCS	[M-H]-	140.4	32859911
AllCCS	[M+Na-2H]-	141.0	32859911
AllCCS	[M+HCOO]-	141.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salsolinol	[H][C@@]1(C)NCCC2=CC(O)=C(O)C=C12	2725.8	Standard polar	33892256
Salsolinol	[H][C@@]1(C)NCCC2=CC(O)=C(O)C=C12	1815.1	Standard non polar	33892256
Salsolinol	[H][C@@]1(C)NCCC2=CC(O)=C(O)C=C12	1902.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salsolinol,1TMS,isomer #1	C[C@@H]1NCCC2=CC(O[Si](C)(C)C)=C(O)C=C21	1871.6	Semi standard non polar	33892256
Salsolinol,1TMS,isomer #2	C[C@@H]1NCCC2=CC(O)=C(O[Si](C)(C)C)C=C21	1869.0	Semi standard non polar	33892256
Salsolinol,1TMS,isomer #3	C[C@H]1C2=CC(O)=C(O)C=C2CCN1[Si](C)(C)C	1953.8	Semi standard non polar	33892256
Salsolinol,2TMS,isomer #1	C[C@@H]1NCCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C21	1891.0	Semi standard non polar	33892256
Salsolinol,2TMS,isomer #2	C[C@H]1C2=CC(O)=C(O[Si](C)(C)C)C=C2CCN1[Si](C)(C)C	1920.7	Semi standard non polar	33892256
Salsolinol,2TMS,isomer #3	C[C@H]1C2=CC(O[Si](C)(C)C)=C(O)C=C2CCN1[Si](C)(C)C	1914.0	Semi standard non polar	33892256
Salsolinol,3TMS,isomer #1	C[C@H]1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CCN1[Si](C)(C)C	1985.9	Semi standard non polar	33892256
Salsolinol,3TMS,isomer #1	C[C@H]1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CCN1[Si](C)(C)C	1998.8	Standard non polar	33892256
Salsolinol,1TBDMS,isomer #1	C[C@@H]1NCCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C21	2137.7	Semi standard non polar	33892256
Salsolinol,1TBDMS,isomer #2	C[C@@H]1NCCC2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C21	2133.6	Semi standard non polar	33892256
Salsolinol,1TBDMS,isomer #3	C[C@H]1C2=CC(O)=C(O)C=C2CCN1[Si](C)(C)C(C)(C)C	2200.1	Semi standard non polar	33892256
Salsolinol,2TBDMS,isomer #1	C[C@@H]1NCCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C21	2362.8	Semi standard non polar	33892256
Salsolinol,2TBDMS,isomer #2	C[C@H]1C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2CCN1[Si](C)(C)C(C)(C)C	2418.7	Semi standard non polar	33892256
Salsolinol,2TBDMS,isomer #3	C[C@H]1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2CCN1[Si](C)(C)C(C)(C)C	2419.3	Semi standard non polar	33892256
Salsolinol,3TBDMS,isomer #1	C[C@H]1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CCN1[Si](C)(C)C(C)(C)C	2672.2	Semi standard non polar	33892256
Salsolinol,3TBDMS,isomer #1	C[C@H]1C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CCN1[Si](C)(C)C(C)(C)C	2686.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-0900000000-9218e2559691129a8d6e	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-3394000000-d3f7f4ba883d5f5bdabc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Salsolinol , negative-QTOF	splash10-004i-0900000000-e8a258462f9b922c3bf7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Salsolinol LC-ESI-QQ , positive-QTOF	splash10-03ea-0900000000-bbaa7aafe08efa5dc301	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Salsolinol LC-ESI-QQ , positive-QTOF	splash10-00kb-0900000000-6e9f53c92f9b3f912744	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Salsolinol 35V, Positive-QTOF	splash10-01q9-0900000000-f9be5378031284412ee4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 10V, Positive-QTOF	splash10-001i-0900000000-3a69d1707ac128ff83cb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 20V, Positive-QTOF	splash10-001i-0900000000-b3f3459ae2e284d826a3	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 40V, Positive-QTOF	splash10-06y9-3900000000-475a6d103e86d53fde2e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 10V, Negative-QTOF	splash10-004i-0900000000-f913db2f113ff2f73d08	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 20V, Negative-QTOF	splash10-004i-0900000000-3977a8d4ae142f8ac0c9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 40V, Negative-QTOF	splash10-03kc-6900000000-4ed53d992ff5b6e70668	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 10V, Negative-QTOF	splash10-004i-0900000000-e9e4d0ba83478e578c42	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 20V, Negative-QTOF	splash10-004i-0900000000-93f4e0138ab7fe5d7041	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 40V, Negative-QTOF	splash10-004i-0900000000-ef6ae59e91e658cf298a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 10V, Positive-QTOF	splash10-001i-0900000000-6326446584297a254a6a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 20V, Positive-QTOF	splash10-001i-0900000000-5d789e6d48fe029761d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol 40V, Positive-QTOF	splash10-069c-7900000000-591a354d439d1c22c60c	2021-09-24	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91588

PDB ID

Not Available

ChEBI ID

113

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

Not Available

Showing metabocard for Salsolinol (HMDB0042012)

MOL for HMDB0042012 (Salsolinol)

3D MOL for HMDB0042012 (Salsolinol)

3D SDF for HMDB0042012 (Salsolinol)

3D-SDF for HMDB0042012 (Salsolinol)

PDB for HMDB0042012 (Salsolinol)

3D PDB for HMDB0042012 (Salsolinol)

SMILES for HMDB0042012 (Salsolinol)

INCHI for HMDB0042012 (Salsolinol)

Structure for HMDB0042012 (Salsolinol)

3D Structure for HMDB0042012 (Salsolinol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra