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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
Data?1677000299
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
Download

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
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP2.1ALOGPS
logP2.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.04 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.77431661259
DarkChem[M-H]-127.18331661259
DeepCCS[M+H]+133.54930932474
DeepCCS[M-H]-129.7230932474
DeepCCS[M-2H]-167.28430932474
DeepCCS[M+Na]+142.80630932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-133.532859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-137.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-CryptoneCC(C)C1CCC(=O)C=C11770.6Standard polar33892256
(R)-CryptoneCC(C)C1CCC(=O)C=C11161.3Standard non polar33892256
(R)-CryptoneCC(C)C1CCC(=O)C=C11175.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-Cryptone,1TMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C)=CC11306.1Semi standard non polar33892256
(R)-Cryptone,1TMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C)=CC11245.4Standard non polar33892256
(R)-Cryptone,1TBDMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C(C)(C)C)=CC11531.4Semi standard non polar33892256
(R)-Cryptone,1TBDMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C(C)(C)C)=CC11443.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (R)-Cryptone EI-B (Non-derivatized)splash10-0002-9100000000-8be20fa842397bcfd4b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (R)-Cryptone EI-B (Non-derivatized)splash10-0002-9100000000-8be20fa842397bcfd4b42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Cryptone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9100000000-ff0b24de64d48d629c162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Cryptone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Cryptone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 10V, Positive-QTOFsplash10-000i-1900000000-72834625f62cb65d5cbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Positive-QTOFsplash10-000i-9600000000-ef16a53776ff5c4c0a002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Positive-QTOFsplash10-014i-9000000000-6a11afe688d5ffab94ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 10V, Negative-QTOFsplash10-000i-0900000000-a062c33724e39e8dc7f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Negative-QTOFsplash10-000i-0900000000-229da24860719e7f334c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Negative-QTOFsplash10-05tp-9600000000-72905b3a55a662804d052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 10V, Negative-QTOFsplash10-000i-0900000000-928b413704490084a3032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Negative-QTOFsplash10-000i-0900000000-191f6881c3fbda4544082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Negative-QTOFsplash10-000f-9600000000-c548fb1f0cb1c2c509c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 10V, Positive-QTOFsplash10-000m-9600000000-022a79a9d444be115f302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Positive-QTOFsplash10-00lu-9000000000-1dee57de71c27caf26ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Positive-QTOFsplash10-069u-9000000000-4d3325d86ab87f07d1f42021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .