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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:00:28 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035955

Secondary Accession Numbers

HMDB35955

Metabolite Identification

Common Name

(1R*,2S*,3S*,6S*)-2-Caranol

Description

(1R*,2S*,3S*,6S*)-2-Caranol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (1R*,2S*,3S*,6S*)-2-Caranol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0035955
     RDKit          3D
(1R*,2S*,3S*,6S*)-2-Caranol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0023   -0.4864    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.0030    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    1.4103   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    1.8353    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    0.9908   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.3713   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.9267   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -1.5699   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.1307   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.4877   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.3362    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.5290    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -0.6148   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    0.1556    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.0731    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    2.1078    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    1.4689   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.9256   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.8143    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    1.5698   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.7214   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7619    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -2.3614   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.2583   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.4241   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.7786    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9455    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.8363    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.6692    1.9505 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  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0035955
     RDKit          3D
(1R*,2S*,3S*,6S*)-2-Caranol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0023   -0.4864    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.0030    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    1.4103   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    1.8353    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    0.9908   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.3713   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.9267   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -1.5699   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.1307   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.4877   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.3362    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.5290    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -0.6148   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    0.1556    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.0731    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    2.1078    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    1.4689   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.9256   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.8143    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    1.5698   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.7214   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7619    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -2.3614   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.2583   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.4241   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.7786    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9455    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.8363    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.6692    1.9505 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  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0035955
HETATM    1  C1  UNL     1      -3.002  -0.486   0.315  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.559   0.003   0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.434   1.410  -0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.009   1.835   0.153  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.939   0.991  -0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.546  -0.371  -0.933  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.677  -0.927  -0.342  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.475  -1.570  -1.320  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.713  -0.131  -0.039  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.066  -0.488  -0.650  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.647  -0.336   1.434  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.979  -1.529   0.734  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.257  -0.615  -0.763  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.699   0.156   0.862  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.342   0.073   1.497  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.074   2.108   0.444  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.676   1.469  -1.197  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.042   2.926  -0.142  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.123   1.814   1.236  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.515   1.570  -1.413  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.755  -0.721  -1.989  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.387  -1.762   0.356  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.922  -2.361  -0.972  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.419   0.258  -1.356  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.870  -1.424  -1.249  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.805  -0.779   0.115  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.810  -0.946   1.790  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.576  -0.836   1.844  1.00  0.00           H  
HETATM   29  H18 UNL     1       1.651   0.669   1.951  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    7   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    9   20
CONECT    6    7    9   21
CONECT    7    8   22
CONECT    8   23
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0035955
     RDKit          3D
(1R*,2S*,3S*,6S*)-2-Caranol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0023   -0.4864    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.0030    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    1.4103   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    1.8353    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    0.9908   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.3713   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.9267   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -1.5699   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.1307   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.4877   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.3362    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.5290    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -0.6148   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    0.1556    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.0731    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    2.1078    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    1.4689   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.9256   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.8143    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    1.5698   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.7214   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7619    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -2.3614   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.2583   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.4241   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.7786    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9455    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.8363    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.6692    1.9505 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  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

3,7,7-trimethylbicyclo[4.1.0]heptan-2-ol

Traditional Name

3,7,7-trimethylbicyclo[4.1.0]heptan-2-ol

CAS Registry Number

118395-91-8

SMILES

CC1CCC2C(C1O)C2(C)C

InChI Identifier

InChI=1S/C10H18O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3

InChI Key

RPPLFPVIBFQGJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Carane monoterpenoid
Bicyclic monoterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035955)

Source

Endogenous

Endogenous (HMDB: HMDB0035955)

Plant

Plant (HMDB: HMDB0035955)

Animal

Animal (HMDB: HMDB0035955)

Exogenous

Food

Food (HMDB: HMDB0035955)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035955)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035955)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035955)

Lipid metabolism pathway (HMDB: HMDB0035955)

Cellular process

Cell signaling (HMDB: HMDB0035955)

Biochemical process

Lipid transport (HMDB: HMDB0035955)

Role

Biological role

Energy source (HMDB: HMDB0035955)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035955)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	472.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.13 g/L	ALOGPS
logP	2.09	ALOGPS
logP	1.98	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.39 m³·mol⁻¹	ChemAxon
Polarizability	18.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.483	31661259
DarkChem	[M-H]-	131.141	31661259
DeepCCS	[M+H]+	137.552	30932474
DeepCCS	[M-H]-	134.132	30932474
DeepCCS	[M-2H]-	171.277	30932474
DeepCCS	[M+Na]+	146.815	30932474
AllCCS	[M+H]+	133.7	32859911
AllCCS	[M+H-H2O]+	129.4	32859911
AllCCS	[M+NH4]+	137.8	32859911
AllCCS	[M+Na]+	138.9	32859911
AllCCS	[M-H]-	138.8	32859911
AllCCS	[M+Na-2H]-	140.1	32859911
AllCCS	[M+HCOO]-	141.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.6 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8647 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1905.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	413.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	215.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	523.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	615.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	941.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	384.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1237.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	383.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	444.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	31.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,3S,6S)-2-Caranol	CC1CCC2C(C1O)C2(C)C	1733.1	Standard polar	33892256
(1R,2S,3S,6S)-2-Caranol	CC1CCC2C(C1O)C2(C)C	1186.7	Standard non polar	33892256
(1R,2S,3S,6S)-2-Caranol	CC1CCC2C(C1O)C2(C)C	1155.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,3S,6S)-2-Caranol,1TMS,isomer #1	CC1CCC2C(C1O[Si](C)(C)C)C2(C)C	1225.4	Semi standard non polar	33892256
(1R,2S,3S,6S)-2-Caranol,1TBDMS,isomer #1	CC1CCC2C(C1O[Si](C)(C)C(C)(C)C)C2(C)C	1464.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3S,6S)-2-Caranol GC-MS (Non-derivatized) - 70eV, Positive	splash10-07eu-9500000000-92dcebcb4b5b0fe73fbc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3S,6S)-2-Caranol GC-MS (1 TMS) - 70eV, Positive	splash10-02hi-9620000000-22a0bbd6b480635ec79a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3S,6S)-2-Caranol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 10V, Positive-QTOF	splash10-052r-0900000000-cc9522f6a9bd047affde	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 20V, Positive-QTOF	splash10-052r-3900000000-393acc15222cbb4a1342	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 40V, Positive-QTOF	splash10-0aov-9200000000-95f056664876f1e90162	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 10V, Negative-QTOF	splash10-0udi-0900000000-51c53a8e7b59d6485687	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 20V, Negative-QTOF	splash10-0udi-0900000000-d296e12ad56313aacc5a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 40V, Negative-QTOF	splash10-0fe0-5900000000-831d85075fedc156c029	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 10V, Positive-QTOF	splash10-0a4i-3900000000-d0ac71c2fb7748cd76f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 20V, Positive-QTOF	splash10-0007-9300000000-ffd6d32832e5e956d963	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 40V, Positive-QTOF	splash10-0006-9000000000-32c92fc0eca0ae34b948	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 10V, Negative-QTOF	splash10-0udi-0900000000-e9de8c42355b9a8b0cd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 20V, Negative-QTOF	splash10-0udr-0900000000-c74d60381573fa0626f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3S,6S)-2-Caranol 40V, Negative-QTOF	splash10-0udi-0900000000-935b97b9ba8fb37dc9bc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014758

KNApSAcK ID

Not Available

Chemspider ID

467354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

536562

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (1R*,2S*,3S*,6S*)-2-Caranol (HMDB0035955)

MOL for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

3D MOL for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

3D SDF for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

3D-SDF for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

PDB for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

3D PDB for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

SMILES for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

INCHI for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

Structure for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

3D Structure for HMDB0035955 ((1R*,2S*,3S*,6S*)-2-Caranol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Showing metabocard for (1R,2S,3S,6S)-2-Caranol (HMDB0035955)

MOL for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

3D MOL for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

3D SDF for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

3D-SDF for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

PDB for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

3D PDB for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

SMILES for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

INCHI for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

Structure for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)

3D Structure for HMDB0035955 ((1R,2S,3S,6S)-2-Caranol)