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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:42 UTC

Update Date

2023-02-21 17:19:38 UTC

HMDB ID

HMDB0030570

Secondary Accession Numbers

HMDB30570

Metabolite Identification

Common Name

Sylvopinol

Description

Sylvopinol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on Sylvopinol.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-5-methoxybenzyl alcohol	HMDB

Chemical Formula

C₈H₁₀O₃

Average Molecular Weight

154.1632

Monoisotopic Molecular Weight

154.062994186

IUPAC Name

3-(hydroxymethyl)-5-methoxyphenol

Traditional Name

3-(hydroxymethyl)-5-methoxyphenol

CAS Registry Number

30891-29-3

SMILES

COC1=CC(CO)=CC(O)=C1

InChI Identifier

InChI=1S/C8H10O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4,9-10H,5H2,1H3

InChI Key

OANKJSUXMPAWAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Benzyl alcohol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Primary alcohol
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030570)
Cytoplasm (HMDB: HMDB0030570)

Source

Endogenous

Endogenous (HMDB: HMDB0030570)

Exogenous

Food

Food (HMDB: HMDB0030570)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 - 86 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	236700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	31.1 g/L	ALOGPS
logP	0.49	ALOGPS
logP	0.74	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.32 m³·mol⁻¹	ChemAxon
Polarizability	15.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	133.532	31661259
DarkChem	[M-H]-	131.757	31661259
DeepCCS	[M+H]+	136.151	30932474
DeepCCS	[M-H]-	132.319	30932474
DeepCCS	[M-2H]-	170.022	30932474
DeepCCS	[M+Na]+	145.562	30932474
AllCCS	[M+H]+	132.7	32859911
AllCCS	[M+H-H2O]+	128.1	32859911
AllCCS	[M+NH4]+	136.9	32859911
AllCCS	[M+Na]+	138.1	32859911
AllCCS	[M-H]-	130.6	32859911
AllCCS	[M+Na-2H]-	132.0	32859911
AllCCS	[M+HCOO]-	133.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sylvopinol	COC1=CC(CO)=CC(O)=C1	2730.1	Standard polar	33892256
Sylvopinol	COC1=CC(CO)=CC(O)=C1	1532.4	Standard non polar	33892256
Sylvopinol	COC1=CC(CO)=CC(O)=C1	1603.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sylvopinol,1TMS,isomer #1	COC1=CC(O)=CC(CO[Si](C)(C)C)=C1	1662.1	Semi standard non polar	33892256
Sylvopinol,1TMS,isomer #2	COC1=CC(CO)=CC(O[Si](C)(C)C)=C1	1576.2	Semi standard non polar	33892256
Sylvopinol,2TMS,isomer #1	COC1=CC(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	1651.5	Semi standard non polar	33892256
Sylvopinol,1TBDMS,isomer #1	COC1=CC(O)=CC(CO[Si](C)(C)C(C)(C)C)=C1	1877.3	Semi standard non polar	33892256
Sylvopinol,1TBDMS,isomer #2	COC1=CC(CO)=CC(O[Si](C)(C)C(C)(C)C)=C1	1818.9	Semi standard non polar	33892256
Sylvopinol,2TBDMS,isomer #1	COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	2090.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sylvopinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1900000000-29dc1e52a0cb3c36b744	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sylvopinol GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-6290000000-9e817dc9eb151b226d1e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sylvopinol 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 - Sylvopinol 10V, Positive-QTOF	splash10-0a4i-0900000000-af393700d1c4db758210	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Positive-QTOF	splash10-0a4i-0900000000-f4cbab15287141736e7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Positive-QTOF	splash10-0ac0-9700000000-0cda9c66fccc6c390122	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 10V, Negative-QTOF	splash10-0udi-0900000000-fd1255f8562ae8f8b44e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Negative-QTOF	splash10-0uk9-1900000000-bbb26fa26144e0772aa0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Negative-QTOF	splash10-05tv-9500000000-1b977f4d0b4e1eef63d0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 10V, Negative-QTOF	splash10-0udi-0900000000-55caab0c9e31716e1c83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Negative-QTOF	splash10-0uki-1900000000-3b07f30af80bab77a3f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Negative-QTOF	splash10-052f-9300000000-f640d5bb4974712c91b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 10V, Positive-QTOF	splash10-0a4r-0900000000-d57d7315dcea3dc73a03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Positive-QTOF	splash10-052r-2900000000-2d5958290302c0b2929b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Positive-QTOF	splash10-053s-9300000000-d61afcf919b85dcee3f6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002458

KNApSAcK ID

C00058076

Chemspider ID

515483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

592986

PDB ID

Not Available

ChEBI ID

173658

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sylvopinol (HMDB0030570)

MOL for HMDB0030570 (Sylvopinol)

3D MOL for HMDB0030570 (Sylvopinol)

3D SDF for HMDB0030570 (Sylvopinol)

3D-SDF for HMDB0030570 (Sylvopinol)

PDB for HMDB0030570 (Sylvopinol)

3D PDB for HMDB0030570 (Sylvopinol)

SMILES for HMDB0030570 (Sylvopinol)

INCHI for HMDB0030570 (Sylvopinol)

Structure for HMDB0030570 (Sylvopinol)

3D Structure for HMDB0030570 (Sylvopinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra