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Showing metabocard for Safranal (HMDB0036061)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:07:50 UTC
Update Date2023-02-21 17:25:01 UTC
HMDB IDHMDB0036061
Secondary Accession Numbers
  • HMDB36061
Metabolite Identification
Common NameSafranal
DescriptionSafranal is found in fig. Safranal is a constituent of saffron (Crocus sativa). Safranal is a flavouring ingredient It is believed that safranal is a degradation product of the carotenoid zeaxanthin via the intermediacy of picrocrocin. Safranal is an effective anticonvulsant shown to act as an agonist at GABAA receptors. Safranal also exhibits high antioxidant and free radical scavenging activity, along with cytotoxicity towards cancer cells in vitro. It has also been shown to have antidepressant properties. Safranal is an organic compound isolated from saffron, the spice consisting of the stigmas of crocus flowers (Crocus sativus). It is the constituent primarily responsible for the aroma of saffron
Structure
Data?1677000301
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036061 (Safranal)

  Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036061 (Safranal)

HMDB0036061
     RDKit          3D
Safranal
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8362    0.3197    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.2767    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.5552   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    2.0239   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.8517   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.0402   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.5741   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.6244    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.4234   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -2.2401    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -1.7139    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -0.4887    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.0239    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.7945   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    2.3723   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.5511   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    0.6771   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -0.1348   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -0.1870    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    0.8358    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    1.5328    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.7620    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -1.8106   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -3.3414    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.3981    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0036061 (Safranal)

  Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036061

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=O)C(C)(C)CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3

> <INCHI_KEY>
SGAWOGXMMPSZPB-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.320415128862045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.050433783

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.281694296805879

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.218700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
safranal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036061 (Safranal)

HMDB0036061
     RDKit          3D
Safranal
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8362    0.3197    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.2767    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.5552   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    2.0239   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.8517   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    0.0402   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.5741   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.6244    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.4234   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -2.2401    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -1.7139    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -0.4887    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.0239    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.7945   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    2.3723   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.5511   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    0.6771   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -0.1348   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -0.1870    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    0.8358    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    1.5328    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.7620    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -1.8106   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -3.3414    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.3981    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0036061 (Safranal)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    5    9                                                  
CONECT    9    7    8   10                                                  
CONECT   10    2    3    6    9                                             
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0036061 (Safranal)

COMPND    HMDB0036061
HETATM    1  C1  UNL     1       2.836   0.320   0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.464  -0.277   0.040  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.448   0.555  -0.015  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.700   2.024  -0.056  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.229   2.852  -0.110  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.932   0.040  -0.026  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.695   0.574  -1.253  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.666   0.624   1.197  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.103  -1.423  -0.018  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.108  -2.240   0.045  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.311  -1.714   0.072  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.606  -0.489   0.199  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.950   1.024   0.879  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.028   0.795  -0.925  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.720   2.372  -0.040  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.147   1.551  -0.991  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.039   0.677  -2.120  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.510  -0.135  -1.510  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.675  -0.187   1.975  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.716   0.836   0.915  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.176   1.533   1.561  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.750  -1.762   0.851  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.679  -1.811  -0.914  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.011  -3.341   0.070  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.157  -2.398   0.118  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4    6
CONECT    4    5    5   15
CONECT    6    7    8    9
CONECT    7   16   17   18
CONECT    8   19   20   21
CONECT    9   10   22   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0036061 (Safranal)

CC1=C(C=O)C(C)(C)CC=C1
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INCHI for HMDB0036061 (Safranal)

InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanalChEBI
1,1,3-Trimethyl-2-formylcyclohexa-2,4-dieneChEBI
2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehydeChEBI
2,6,6-Trimethylcyclohexa-1,3-dienyl methanalChEBI
Dehydro-beta-cyclocitralChEBI
Dehydro-b-cyclocitralGenerator
Dehydro-β-cyclocitralGenerator
1-Formyl-2,6,6-trimethyl-1,3-cyclohexadieneHMDB
2,3-dihydro-2,2,6-TrimethylbenzaldehydeHMDB
2,6,6-Trimethyl-1,3-cyclohexadienalHMDB
2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehydeHMDB
2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9ciHMDB
FEMA 3389HMDB
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
Traditional Namesafranal
CAS Registry Number116-26-7
SMILES
CC1=C(C=O)C(C)(C)CC=C1
InChI Identifier
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
InChI KeySGAWOGXMMPSZPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point70.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility134.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.825 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014884
KNApSAcK IDC00035737
Chemspider ID55000
KEGG Compound IDC17062
BioCyc IDCPD-8669
BiGG IDNot Available
Wikipedia LinkSafranal
METLIN IDNot Available
PubChem Compound61041
PDB IDNot Available
ChEBI ID53169
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hosseinzadeh H, Sadeghnia HR: Protective effect of safranal on pentylenetetrazol-induced seizures in the rat: involvement of GABAergic and opioids systems. Phytomedicine. 2007 Apr;14(4):256-62. Epub 2006 May 16. [PubMed:16707256 ]
  2. Boskabady MH, Aslani MR: Relaxant effect of Crocus sativus (saffron) on guinea-pig tracheal chains and its possible mechanisms. J Pharm Pharmacol. 2006 Oct;58(10):1385-90. [PubMed:17034662 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .