Bovine Metabolome Database: Showing metabocard for (R)-Salsolinol (BMDB0005199)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:15:37 UTC

Update Date

2020-04-22 15:15:25 UTC

BMDB ID

BMDB0005199

Secondary Accession Numbers

BMDB05199

Metabolite Identification

Common Name

(R)-Salsolinol

Description

(R)-Salsolinol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a significant number of articles have been published on (R)-Salsolinol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-(R)-Salsolinol	HMDB
(+)-Salsolinol	HMDB
(R)-(+)-Salsolinol	HMDB
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline	HMDB
Salsolinol, (S)-isomer	HMDB
1-Methyl-6,7-dihydroxytetrahydroisoquinoline	HMDB
Salsolinol hydrobromide	HMDB
Salsolinol	HMDB
Salsolinol, (+-)-isomer	HMDB

Chemical Formula

C₁₀H₁₃NO₂

Average Molecular Weight

179.2157

Monoisotopic Molecular Weight

179.094628665

IUPAC Name

1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Traditional Name

(+)-salsolinol

CAS Registry Number

525-72-4

SMILES

CC1NCCC2=C1C=C(O)C(O)=C2

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

InChI Key

IBRKLUSXDYATLG-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
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

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.16	ALOGPS
logP	0.96	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	8.7	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	19.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-0900000000-ea926c78d9164b4155df	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-3295000000-9789c284ef49e7af9bff	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01q9-0900000000-2c29348adb1dba658757	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01ot-0900000000-a28325af4d693ae8c614	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00kb-0900000000-d89b4eb37f9694e3dbb2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0900000000-fd496b1ca2ec080ac77b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-2894c6730bbdd8586e0d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-b95a812b67613811248b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-e65251ff89ea89a15814	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-ce7a81f09123f28c4b24	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-2e943291c5430f91a8ff	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-b73360d52cf5dff31b8d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-2821f1026dd4b464da9d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-39e018ed344d997de3b0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-9e8d0f4134ccc42a8296	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-b99cb041281370993301	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-5cd66c681b07ac5f232e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-24e6da15427270ddc80c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-03di-0900000000-3755faa761a6e281bf8b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-03di-0900000000-be13089127e47b801b60	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-d45c2139d9620f895f41	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-1c070d491bdf6a8f80d3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-7a8e025141a2d1299eb4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06y9-3900000000-bed1ede28e58e633dcbe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-f913db2f113ff2f73d08	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-726420a5901821528a90	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-5900000000-aaac23c6385c30ec14b5	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0005199

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018047

KNApSAcK ID

Not Available

Chemspider ID

49181

KEGG Compound ID

C09642

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54456

PDB ID

Not Available

ChEBI ID

123715

References

Synthesis Reference

Kovacs, Odon; Fodor, Gabor. The synthesis of tetrahydroisoquinoline alkaloids under physiological conditions. Chemische Berichte (1951), 84 795-801.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (R)-Salsolinol (BMDB0005199)

Structure for BMDB0005199 ((R)-Salsolinol)