Hmdb loader
Survey

Showing metabocard for (S)-9,10-Cyclo-p-menth-1-en-4-ol (HMDB0035203)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:09:07 UTC
Update Date2023-02-21 17:24:40 UTC
HMDB IDHMDB0035203
Secondary Accession Numbers
  • HMDB35203
Metabolite Identification
Common Name(S)-9,10-Cyclo-p-menth-1-en-4-ol
Description(S)-9,10-Cyclo-p-menth-1-en-4-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ) (S)-9,10-Cyclo-p-menth-1-en-4-ol has been detected, but not quantified in, nuts and pistachios (Pistacia vera). This could make (S)-9,10-cyclo-p-menth-1-en-4-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-9,10-Cyclo-p-menth-1-en-4-ol.
Structure
Data?1677000280
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)


  Mrv0541 05061308182D          

 11 12  0  0  0  0            999 V2000
    0.9566    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)

HMDB0035203
     RDKit          3D
(S)-9,10-Cyclo-p-menth-1-en-4-ol
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5534    0.1353    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.1528    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.9042    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -0.6958    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.2056   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -1.2405   -1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.1458   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -0.8891    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.2543    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.9862   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    1.3806    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.0491    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.7750    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.2293   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -1.8497    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    0.0497    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -1.6143    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.0251   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    0.8212   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.9058    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.8571   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    1.0721    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.0366    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.8305   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.8916   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    1.8358    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.1645   -0.3665 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11  2  1  0
  9  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)


  Mrv0541 05061308182D          

 11 12  0  0  0  0            999 V2000
    0.9566    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035203

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC(O)(CC1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-4-6-10(11,7-5-8)9-2-3-9/h4,9,11H,2-3,5-7H2,1H3

> <INCHI_KEY>
FTEUSHRMTWTVTP-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.264077966190946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-4-methylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.8664790650000003

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.763477805815857

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7152548077361444

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.50569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-4-methylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)

HMDB0035203
     RDKit          3D
(S)-9,10-Cyclo-p-menth-1-en-4-ol
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5534    0.1353    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.1528    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.9042    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -0.6958    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -0.2056   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -1.2405   -1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.1458   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -0.8891    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.2543    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.9862   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    1.3806    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.0491    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.7750    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.2293   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -1.8497    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    0.0497    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -1.6143    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.0251   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    0.8212   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.9058    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.8571   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    1.0721    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.0366    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.8305   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.8916   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    1.8358    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.1645   -0.3665 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11  2  1  0
  9  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)

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       1.786   4.448   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.185  -2.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.725  -2.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.693   1.783   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.048   3.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.415   0.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.771   1.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.509   3.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.955  -1.171   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.955   0.369   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.231  -0.492   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    9                                                       
CONECT    3    2    9                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1    4    5                                                  
CONECT    9    2    3   10                                                  
CONECT   10    6    7    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)

COMPND    HMDB0035203
HETATM    1  C1  UNL     1       3.553   0.135   0.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.092   0.153   0.403  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.428  -0.904   0.843  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.057  -0.696   0.982  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.548  -0.206  -0.339  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.350  -1.240  -1.267  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.021   0.146  -0.320  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.032  -0.889   0.016  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.767   0.254   0.935  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.208   0.986  -0.842  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.317   1.381   0.107  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.965   1.049   0.672  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.016  -0.775   0.635  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.737   0.229  -0.893  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.917  -1.850   1.086  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.170   0.050   1.801  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.535  -1.614   1.315  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.914  -2.025  -1.060  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.309   0.821  -1.152  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.701  -1.906   0.240  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.030  -0.857  -0.495  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.512   1.072   1.037  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.335  -0.037   1.918  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.653   0.831  -1.845  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.459   1.892  -0.942  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.910   1.836   1.037  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.945   2.165  -0.367  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5   16   17
CONECT    5    6    7   10
CONECT    6   18
CONECT    7    8    9   19
CONECT    8    9   20   21
CONECT    9   22   23
CONECT   10   11   24   25
CONECT   11   26   27
END
Download

SMILES for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)

CC1=CCC(O)(CC1)C1CC1
Download

INCHI for HMDB0035203 ((S)-9,10-Cyclo-p-menth-1-en-4-ol)

InChI=1S/C10H16O/c1-8-4-6-10(11,7-5-8)9-2-3-9/h4,9,11H,2-3,5-7H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
9,10-cyclo-P-Menth-1-en-4-olHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1-cyclopropyl-4-methylcyclohex-3-en-1-ol
Traditional Name1-cyclopropyl-4-methylcyclohex-3-en-1-ol
CAS Registry Number83133-20-4
SMILES
CC1=CCC(O)(CC1)C1CC1
InChI Identifier
InChI=1S/C10H16O/c1-8-4-6-10(11,7-5-8)9-2-3-9/h4,9,11H,2-3,5-7H2,1H3
InChI KeyFTEUSHRMTWTVTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological 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 Solubility1.85 g/LALOGPS
logP2.31ALOGPS
logP1.87ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)19.76ChemAxon
pKa (Strongest Basic)-0.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.51 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
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]+134.50431661259
DarkChem[M-H]-131.46131661259
DeepCCS[M+H]+136.4930932474
DeepCCS[M-H]-133.82330932474
DeepCCS[M-2H]-170.03130932474
DeepCCS[M+Na]+145.35930932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.232859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-140.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-9,10-Cyclo-p-menth-1-en-4-olCC1=CCC(O)(CC1)C1CC11785.3Standard polar33892256
(S)-9,10-Cyclo-p-menth-1-en-4-olCC1=CCC(O)(CC1)C1CC11268.8Standard non polar33892256
(S)-9,10-Cyclo-p-menth-1-en-4-olCC1=CCC(O)(CC1)C1CC11250.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-9,10-Cyclo-p-menth-1-en-4-ol,1TMS,isomer #1CC1=CCC(O[Si](C)(C)C)(C2CC2)CC11361.1Semi standard non polar33892256
(S)-9,10-Cyclo-p-menth-1-en-4-ol,1TBDMS,isomer #1CC1=CCC(O[Si](C)(C)C(C)(C)C)(C2CC2)CC11614.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ko-9300000000-8e2bc4279686f7c0a8ee2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol GC-MS (1 TMS) - 70eV, Positivesplash10-0adu-9620000000-2990aee96b2ef038a5ce2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 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 - (S)-9,10-Cyclo-p-menth-1-en-4-ol 10V, Positive-QTOFsplash10-0f79-0900000000-947d06b60bc521ad27092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 20V, Positive-QTOFsplash10-0f79-6900000000-73bc9022f9b7481de9f92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 40V, Positive-QTOFsplash10-0lec-9100000000-6690f439797b013e5f042016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 10V, Negative-QTOFsplash10-0udi-0900000000-f4d281f202563d3f3cf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 20V, Negative-QTOFsplash10-0udi-2900000000-8a47ce2b598628dbd2d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 40V, Negative-QTOFsplash10-0006-9300000000-78ff9d93e31b107cde782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 10V, Positive-QTOFsplash10-0uds-6900000000-5a70c733ca768cc87fa72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 20V, Positive-QTOFsplash10-0002-9200000000-04eb2a0f15c99cebcec52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 40V, Positive-QTOFsplash10-0006-9000000000-c0fc474a97c93f8be7d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 20V, Negative-QTOFsplash10-0udi-0900000000-ce1ad17fe4f8c7ad918a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-9,10-Cyclo-p-menth-1-en-4-ol 40V, Negative-QTOFsplash10-0006-9400000000-cafdfa060ab7aae2c1c42021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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 IDFDB013849
KNApSAcK IDC00010810
Chemspider ID35013874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73815132
PDB IDNot Available
ChEBI ID171958
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.. .