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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:17 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032174

Secondary Accession Numbers

HMDB32174

Metabolite Identification

Common Name

Benzaldehyde glyceryl acetal

Description

Benzaldehyde glyceryl acetal belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review a small amount of articles have been published on Benzaldehyde glyceryl acetal.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.308  -0.769   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.076  -4.619   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.076  -3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.308  -0.769   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.076   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.076   1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.308   2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.308   3.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.076   4.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.308   3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.308   2.309   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    4                                                            
CONECT    4    1    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
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
Benzal glyceral acetal	HMDB
Benzaldehyde 1,2,3-propanetriol cyclic acetal	HMDB
Benzaldehyde glycerol cyclic acetal	HMDB
Benzaldehyde, cyclic acetal with 1,2,3-propanetriol	HMDB
Benzaldehyde, cyclic acetal with glycerol	HMDB
Benzalglycerin	HMDB
Benzylideneglycerol	HMDB

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Weight

180.2005

Monoisotopic Molecular Weight

180.07864425

IUPAC Name

2-phenyl-1,3-dioxan-5-ol

Traditional Name

2-phenyl-1,3-dioxan-5-ol

CAS Registry Number

1319-88-6

SMILES

OC1COC(OC1)C1=CC=CC=C1

InChI Identifier

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

InChI Key

BWKDAAFSXYPQOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,3-dioxanes

Direct Parent

1,3-dioxanes

Alternative Parents

Substituents

Benzenoid
Monocyclic benzene moiety
Meta-dioxane
Secondary alcohol
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032174)
Cytoplasm (HMDB: HMDB0032174)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	185.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	102500 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.333 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	25.3 g/L	ALOGPS
logP	0.8	ALOGPS
logP	1.33	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	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	1	ChemAxon
Refractivity	47.4 m³·mol⁻¹	ChemAxon
Polarizability	18.82 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]+	140.545	31661259
DarkChem	[M-H]-	136.103	31661259
DeepCCS	[M+H]+	136.85	30932474
DeepCCS	[M-H]-	133.76	30932474
DeepCCS	[M-2H]-	170.727	30932474
DeepCCS	[M+Na]+	146.265	30932474
AllCCS	[M+H]+	140.7	32859911
AllCCS	[M+H-H2O]+	136.3	32859911
AllCCS	[M+NH4]+	144.9	32859911
AllCCS	[M+Na]+	146.1	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
Benzaldehyde glyceryl acetal	OC1COC(OC1)C1=CC=CC=C1	2244.4	Standard polar	33892256
Benzaldehyde glyceryl acetal	OC1COC(OC1)C1=CC=CC=C1	1515.0	Standard non polar	33892256
Benzaldehyde glyceryl acetal	OC1COC(OC1)C1=CC=CC=C1	1498.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzaldehyde glyceryl acetal,1TMS,isomer #1	C[Si](C)(C)OC1COC(C2=CC=CC=C2)OC1	1652.9	Semi standard non polar	33892256
Benzaldehyde glyceryl acetal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(C2=CC=CC=C2)OC1	1879.3	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 - Benzaldehyde glyceryl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9800000000-88502053a8d783fc0a7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzaldehyde glyceryl acetal GC-MS (1 TMS) - 70eV, Positive	splash10-05g3-9610000000-4ff99a8e0e7a1101349a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzaldehyde glyceryl acetal 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 - Benzaldehyde glyceryl acetal 10V, Positive-QTOF	splash10-001i-2900000000-d9157eb249998b0482e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 20V, Positive-QTOF	splash10-0a59-8900000000-609b583d7d4bb6728dd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 40V, Positive-QTOF	splash10-0006-9100000000-639105a090903fd7dd5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 10V, Negative-QTOF	splash10-004i-1900000000-b2a7dacb3460ff8e79f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 20V, Negative-QTOF	splash10-05i0-9800000000-3c238e31179340256aa5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 40V, Negative-QTOF	splash10-0006-9300000000-ae52acafd2e45707f177	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 10V, Negative-QTOF	splash10-004i-0900000000-bcf6cf2cd177f1635ab1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 20V, Negative-QTOF	splash10-0a6r-9300000000-1f4f8ac8f65f4a775a93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 40V, Negative-QTOF	splash10-004i-9000000000-53409d9dff295deb68c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 10V, Positive-QTOF	splash10-003r-9800000000-56b18390b0cec992650d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 20V, Positive-QTOF	splash10-004i-9500000000-ce9909c64cb9d8f36216	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzaldehyde glyceryl acetal 40V, Positive-QTOF	splash10-002f-9000000000-69d47b7cc004fc06a7a3	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB021440

KNApSAcK ID

Not Available

Chemspider ID

66957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74362

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1004731

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 Benzaldehyde glyceryl acetal (HMDB0032174)

MOL for HMDB0032174 (Benzaldehyde glyceryl acetal)

3D MOL for HMDB0032174 (Benzaldehyde glyceryl acetal)

3D SDF for HMDB0032174 (Benzaldehyde glyceryl acetal)

3D-SDF for HMDB0032174 (Benzaldehyde glyceryl acetal)

PDB for HMDB0032174 (Benzaldehyde glyceryl acetal)

3D PDB for HMDB0032174 (Benzaldehyde glyceryl acetal)

SMILES for HMDB0032174 (Benzaldehyde glyceryl acetal)

INCHI for HMDB0032174 (Benzaldehyde glyceryl acetal)

Structure for HMDB0032174 (Benzaldehyde glyceryl acetal)

3D Structure for HMDB0032174 (Benzaldehyde glyceryl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra