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Showing metabocard for (R)-Cryptone (HMDB0035929)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:58:38 UTC
Update Date2023-02-21 17:24:59 UTC
HMDB IDHMDB0035929
Secondary Accession Numbers
  • HMDB35929
Metabolite Identification
Common Name(R)-Cryptone
Description(R)-Cryptone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond (R)-Cryptone has been detected, but not quantified in, celery stalks (Apium graveolens var. dulce). This could make (R)-cryptone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Cryptone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035929 ((R)-Cryptone)

  Mrv0541 05061308482D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    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
    0.0000    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
    0.7145   -0.4125    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for HMDB0035929 ((R)-Cryptone)

HMDB0035929
     RDKit          3D
(R)-Cryptone
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.6514   -1.5322   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.1592   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.8039    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.3063   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.3617    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    0.6120    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.8037    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    1.6575    0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    0.0262   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -0.5124   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.1268    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.4491    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -2.0294   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.1465   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.2534    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    1.4658    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.4561   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    1.3509   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.2093    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.6671    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187    0.7340   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -0.7957   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -1.5837   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.3727   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0035929 ((R)-Cryptone)

  Mrv0541 05061308482D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    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
    0.0000    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
    0.7145   -0.4125    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035929

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3

> <INCHI_KEY>
AANMVENRNJYEMK-UHFFFAOYSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.03097422343658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(propan-2-yl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.5046246119999998

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.778562343945046

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.0389

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035929 ((R)-Cryptone)

HMDB0035929
     RDKit          3D
(R)-Cryptone
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.6514   -1.5322   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.1592   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.8039    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.3063   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.3617    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    0.6120    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.8037    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    1.6575    0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    0.0262   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -0.5124   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.1268    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.4491    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -2.0294   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.1465   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.2534    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    1.4658    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.4561   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    1.3509   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.2093    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.6671    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187    0.7340   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -0.7957   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -1.5837   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.3727   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0035929 ((R)-Cryptone)

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   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       2.667   1.540   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    2    8                                                  
CONECT    8    3    4    7                                                  
CONECT    9    5    6   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0035929 ((R)-Cryptone)

COMPND    HMDB0035929
HETATM    1  C1  UNL     1       1.651  -1.532  -0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.413  -0.159  -0.648  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.331   0.804   0.071  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.000   0.306  -0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.260   0.362   1.024  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.504   0.612   1.396  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.476   0.804   0.331  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.394   1.657   0.527  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.396   0.026  -0.939  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.018  -0.512  -1.184  1.00  0.00           C  
HETATM   11  H1  UNL     1       0.732  -2.127   0.051  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.178  -1.449   0.939  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.414  -2.029  -0.719  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.694  -0.147  -1.729  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.048   0.253   0.711  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.738   1.466   0.765  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.846   1.456  -0.666  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.087   1.351  -0.833  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.502   0.209   1.776  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.762   0.667   2.446  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.719   0.734  -1.756  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.144  -0.796  -0.871  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.988  -1.584  -0.899  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.798  -0.373  -2.266  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   10   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    9   10   21   22
CONECT   10   23   24
END
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SMILES for HMDB0035929 ((R)-Cryptone)

CC(C)C1CCC(=O)C=C1
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INCHI for HMDB0035929 ((R)-Cryptone)

InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(1-Methylethyl)-2-cyclohexen-1-oneHMDB
4-iso-Propyl-2-cyclohexenoneHMDB
4-Isopropyl-2-cyclohexen-1-oneHMDB
4-Isopropyl-2-cyclohexenoneHMDB
4-Isopropylcyclohex-2-en-1-oneHMDB
CryptonHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name4-(propan-2-yl)cyclohex-2-en-1-one
Traditional Name4-isopropylcyclohex-2-en-1-one
CAS Registry Number2158-61-4
SMILES
CC(C)C1CCC(=O)C=C1
InChI Identifier
InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
InChI KeyAANMVENRNJYEMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 IDFDB014727
KNApSAcK IDC00010860
Chemspider ID83754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92780
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .