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Showing metabocard for Benzaldehyde glyceryl acetal (HMDB0032174)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:17 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032174
Secondary Accession Numbers
  • HMDB32174
Metabolite Identification
Common NameBenzaldehyde glyceryl acetal
DescriptionBenzaldehyde 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
Data?1563862228
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032174 (Benzaldehyde glyceryl acetal)

  Mrv0541 02241219472D          

 13 14  0  0  0  0            999 V2000
   -0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032174 (Benzaldehyde glyceryl acetal)

HMDB0032174
     RDKit          3D
Benzaldehyde glyceryl acetal
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.1001   -0.2933    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1298    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -0.5490    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.5595    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.0135    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.0679   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.5226    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    0.5850    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.1926   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.2628   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.3236   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.7625   -0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.2315   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    0.2667   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.2386    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    0.0280    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -1.5765    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    1.0226    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.8391    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.9430    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.2391   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -0.5773   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.6895   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.9444   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.7084   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0032174 (Benzaldehyde glyceryl acetal)

  Mrv0541 02241219472D          

 13 14  0  0  0  0            999 V2000
   -0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032174

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.819295134989716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.3260652290000001

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.667437124560745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.38166300171713

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
47.39970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032174 (Benzaldehyde glyceryl acetal)

HMDB0032174
     RDKit          3D
Benzaldehyde glyceryl acetal
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.1001   -0.2933    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1298    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -0.5490    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.5595    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.0135    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.0679   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.5226    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    0.5850    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    0.1926   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.2628   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.3236   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.7625   -0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.2315   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    0.2667   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.2386    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    0.0280    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -1.5765    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    1.0226    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.8391    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.9430    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.2391   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -0.5773   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.6895   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.9444   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.7084   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0032174 (Benzaldehyde glyceryl acetal)

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
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3D PDB for HMDB0032174 (Benzaldehyde glyceryl acetal)

COMPND    HMDB0032174
HETATM    1  O1  UNL     1      -4.100  -0.293   0.471  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.753   0.130   0.382  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.008  -0.549   1.485  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.643  -0.560   1.337  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.286  -0.013   0.107  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.169   0.068  -0.070  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.030   0.523   0.903  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.402   0.585   0.698  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.968   0.193  -0.496  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.106  -0.263  -1.471  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.739  -0.324  -1.263  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.914  -0.763  -0.870  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.220  -0.231  -0.995  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.692   0.267  -0.074  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.799   1.239   0.521  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.228   0.028   2.428  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.412  -1.576   1.697  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.706   1.023   0.095  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.598   0.839   1.860  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.074   0.943   1.466  1.00  0.00           H  
HETATM   21  H8  UNL     1       5.050   0.239  -0.666  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.527  -0.577  -2.420  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.091  -0.690  -2.059  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.909  -0.944  -1.468  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.084   0.708  -1.596  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3   13   15
CONECT    3    4   16   17
CONECT    4    5
CONECT    5    6   12   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
CONECT   12   13
CONECT   13   24   25
END
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SMILES for HMDB0032174 (Benzaldehyde glyceryl acetal)

OC1COC(OC1)C1=CC=CC=C1
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INCHI for HMDB0032174 (Benzaldehyde glyceryl acetal)

InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzal glyceral acetalHMDB
Benzaldehyde 1,2,3-propanetriol cyclic acetalHMDB
Benzaldehyde glycerol cyclic acetalHMDB
Benzaldehyde, cyclic acetal with 1,2,3-propanetriolHMDB
Benzaldehyde, cyclic acetal with glycerolHMDB
BenzalglycerinHMDB
BenzylideneglycerolHMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name2-phenyl-1,3-dioxan-5-ol
Traditional Name2-phenyl-1,3-dioxan-5-ol
CAS Registry Number1319-88-6
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 KeyBWKDAAFSXYPQOS-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,3-dioxanes
Direct Parent1,3-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility102500 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.333 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021440
KNApSAcK IDNot Available
Chemspider ID66957
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74362
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.