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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:48 UTC

Update Date

2022-03-07 02:52:53 UTC

HMDB ID

HMDB0031240

Secondary Accession Numbers

HMDB31240

Metabolite Identification

Common Name

2-Phenyl-1,3-dioxolane-4-methanol

Description

2-Phenyl-1,3-dioxolane-4-methanol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a small amount of articles have been published on 2-Phenyl-1,3-dioxolane-4-methanol.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.650  -1.833   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.802   6.585   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.906   1.905   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   11                                                       
CONECT    7    9   12                                                       
CONECT    8    4    5   10                                                  
CONECT    9    6    7   13                                                  
CONECT   10    8   12   13                                                  
CONECT   11    6                                                            
CONECT   12    7   10                                                       
CONECT   13    9   10                                                       
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
1,2-Benzylideneglycerol	HMDB
1,2-O-Benzylidene-glycerol	HMDB
1,2-O-Benzylideneglycerol	HMDB
2-Phenyl-m-dioxan-5-ol	HMDB
4-(Hydroxymethyl)-2-phenyldioxolane	HMDB
4-Hydroxymethyl-2-phenyl-1,3-dioxolane	HMDB
Benzal glyceryl acetal	HMDB
Benzaldehyde, cyclic (hydroxymethyl)ethylene acetal	HMDB
Benzylidene glycerol	HMDB
Glycerol 1,2-benzylidene ether	HMDB

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Weight

180.2005

Monoisotopic Molecular Weight

180.07864425

IUPAC Name

(2-phenyl-1,3-dioxolan-4-yl)methanol

Traditional Name

(2-phenyl-1,3-dioxolan-4-yl)methanol

CAS Registry Number

Not Available

SMILES

OCC1COC(O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H12O3/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

InChI Key

AUDDNHGBAJNKEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031240)

Cellular substructure

Extracellular (HMDB: HMDB0031240)
Cytoplasm (HMDB: HMDB0031240)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031240)

Source

Endogenous

Endogenous (HMDB: HMDB0031240)

Animal

Animal (HMDB: HMDB0031240)

Exogenous

Food

Food (HMDB: HMDB0031240)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031240)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031240)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031240)

Role

Biological role

Energy source (HMDB: HMDB0031240)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0031240)

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 g/L	ALOGPS
logP	0.7	ALOGPS
logP	1.33	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.4 m³·mol⁻¹	ChemAxon
Polarizability	19.01 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.259	31661259
DarkChem	[M-H]-	137.466	31661259
DeepCCS	[M+H]+	139.758	30932474
DeepCCS	[M-H]-	136.535	30932474
DeepCCS	[M-2H]-	173.597	30932474
DeepCCS	[M+Na]+	149.136	30932474
AllCCS	[M+H]+	140.7	32859911
AllCCS	[M+H-H2O]+	136.3	32859911
AllCCS	[M+NH4]+	144.8	32859911
AllCCS	[M+Na]+	146.0	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	141.5	32859911
AllCCS	[M+HCOO]-	142.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenyl-1,3-dioxolane-4-methanol	OCC1COC(O1)C1=CC=CC=C1	2448.5	Standard polar	33892256
2-Phenyl-1,3-dioxolane-4-methanol	OCC1COC(O1)C1=CC=CC=C1	1496.7	Standard non polar	33892256
2-Phenyl-1,3-dioxolane-4-methanol	OCC1COC(O1)C1=CC=CC=C1	1516.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Phenyl-1,3-dioxolane-4-methanol,1TMS,isomer #1	C[Si](C)(C)OCC1COC(C2=CC=CC=C2)O1	1630.7	Semi standard non polar	33892256
2-Phenyl-1,3-dioxolane-4-methanol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC(C2=CC=CC=C2)O1	1860.2	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 - 2-Phenyl-1,3-dioxolane-4-methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9800000000-3aca7f9fe97fc4e1a5a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol GC-MS (1 TMS) - 70eV, Positive	splash10-0075-8910000000-d752cc1264c26682da61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 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 - 2-Phenyl-1,3-dioxolane-4-methanol 10V, Positive-QTOF	splash10-001i-1900000000-a6b54808ccdb10479410	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 20V, Positive-QTOF	splash10-06si-5900000000-59fd62a610e3aa28a25d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 40V, Positive-QTOF	splash10-0006-9200000000-73d5e7807edabaffab2f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 10V, Negative-QTOF	splash10-004i-1900000000-d548277dac1e771612c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 20V, Negative-QTOF	splash10-00b9-8900000000-7fba1c4fbf2e834eec34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 40V, Negative-QTOF	splash10-052f-9600000000-45cd131d7f2510b538c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 10V, Negative-QTOF	splash10-004i-2900000000-2823ff0f0cf5137ed7f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 20V, Negative-QTOF	splash10-00b9-9700000000-317afc08d5b929d8591e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 40V, Negative-QTOF	splash10-004i-9000000000-351f94d1dd6d38199970	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 10V, Positive-QTOF	splash10-001i-4900000000-513aad9e465e10ed552d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 20V, Positive-QTOF	splash10-004l-9400000000-0de8b825de1bb9757743	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1,3-dioxolane-4-methanol 40V, Positive-QTOF	splash10-002f-9000000000-6470c2f74b33b18d0ffc	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart 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

FDB003267

KNApSAcK ID

Not Available

Chemspider ID

14815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15572

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Phenyl-1,3-dioxolane-4-methanol (HMDB0031240)

MOL for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

3D MOL for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

3D SDF for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

3D-SDF for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

PDB for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

3D PDB for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

SMILES for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

INCHI for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

Structure for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

3D Structure for HMDB0031240 (2-Phenyl-1,3-dioxolane-4-methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra