Showing Compound xi-Salsolinol (FDB018047)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:28 UTC

Update date

2019-11-26 03:15:37 UTC

Primary ID

FDB018047

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

xi-Salsolinol

Description

(R)-Salsolinol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives (R)-Salsolinol has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and fruits. This could make (R)-salsolinol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (R)-Salsolinol.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.71 g/L	ALOGPS
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	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H13NO2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

179.2157

Monoisotopic Molecular Weight

179.094628665

Classification

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

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 67.02%; H 7.31%; N 7.82%; O 17.85%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Salsolinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ik9-0900000000-ea926c78d9164b4155df	Spectrum
Predicted GC-MS	Salsolinol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ab9-3295000000-9789c284ef49e7af9bff	Spectrum
Predicted GC-MS	Salsolinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01q9-0900000000-2c29348adb1dba658757	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01ot-0900000000-a28325af4d693ae8c614	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00kb-0900000000-d89b4eb37f9694e3dbb2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0900000000-fd496b1ca2ec080ac77b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-2894c6730bbdd8586e0d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-b95a812b67613811248b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-e65251ff89ea89a15814	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-ce7a81f09123f28c4b24	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-2e943291c5430f91a8ff	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-b73360d52cf5dff31b8d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-2821f1026dd4b464da9d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-39e018ed344d997de3b0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-9e8d0f4134ccc42a8296	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-b99cb041281370993301	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-5cd66c681b07ac5f232e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-24e6da15427270ddc80c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-03di-0900000000-3755faa761a6e281bf8b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-03di-0900000000-be13089127e47b801b60	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-d45c2139d9620f895f41	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-1c070d491bdf6a8f80d3	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-7a8e025141a2d1299eb4	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06y9-3900000000-bed1ede28e58e633dcbe	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-f913db2f113ff2f73d08	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-726420a5901821528a90	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-5900000000-aaac23c6385c30ec14b5	2015-04-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

BCB20-H:LDY79-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound xi-Salsolinol (FDB018047)

Structure for FDB018047 (xi-Salsolinol)