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Showing metabocard for (R)-Lavandulol (HMDB0036041)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:06:33 UTC
Update Date2023-02-21 17:25:01 UTC
HMDB IDHMDB0036041
Secondary Accession Numbers
  • HMDB36041
Metabolite Identification
Common Name(R)-Lavandulol
Description(R)-Lavandulol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a significant number of articles have been published on (R)-Lavandulol.
Structure
Data?1677000301
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036041 ((R)-Lavandulol)


  Mrv0541 05061308512D          

 11 10  0  0  0  0            999 V2000
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  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  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036041 ((R)-Lavandulol)

HMDB0036041
     RDKit          3D
(R)-Lavandulol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.4811    0.9070   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.6971   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.8823    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -0.6514    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.6165   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.8709    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.1833    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.3374    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.2159   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    1.0689    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.0050   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.0805   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.9249   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.7110    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.2125   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.6450    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.6641    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.3762   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -1.6627   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -2.7569    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.3526   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.1719    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.1700    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    1.7458   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.5904    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.3951    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.0881   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.3238   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    0.4968   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 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
Download

3D SDF for HMDB0036041 ((R)-Lavandulol)


  Mrv0541 05061308512D          

 11 10  0  0  0  0            999 V2000
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  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  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036041

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC(CO)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3

> <INCHI_KEY>
CZVXBFUKBZRMKR-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.233482484296843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3248136676666666

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.006096902463728

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4839332148623647

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.1342

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lavandulol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036041 ((R)-Lavandulol)

HMDB0036041
     RDKit          3D
(R)-Lavandulol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.4811    0.9070   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.6971   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.8823    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -0.6514    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.6165   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.8709    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.1833    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.3374    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.2159   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    1.0689    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.0050   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.0805   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.9249   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.7110    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.2125   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.6450    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.6641    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.3762   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -1.6627   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -2.7569    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.3526   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.1719    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.1700    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    1.7458   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.5904    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.3951    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.0881   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.3238   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    0.4968   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 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
Download

PDB for HMDB0036041 ((R)-Lavandulol)

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       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7   10   11                                                       
CONECT    8    1    2    5                                                  
CONECT    9    3    4   10                                                  
CONECT   10    6    7    9                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0036041 ((R)-Lavandulol)

COMPND    HMDB0036041
HETATM    1  C1  UNL     1      -2.481   0.907  -1.050  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.528   0.697  -0.159  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.720   1.882   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.302  -0.651   0.358  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.259  -1.617  -0.296  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.971  -2.871   0.258  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.086  -1.183   0.092  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.150  -0.337   0.706  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.061   0.216  -0.087  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.139   1.069   0.507  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.031   0.005  -1.554  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.094   0.081  -1.397  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.628   1.925  -1.420  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.462   2.711   0.457  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.004   2.212  -0.484  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.289   1.645   1.257  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.434  -0.664   1.460  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.286  -1.376  -0.016  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.095  -1.663  -1.386  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.898  -2.757   1.245  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.295  -1.353  -0.977  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.130  -2.172   0.599  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.191  -0.170   1.779  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.592   1.746  -0.227  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.722   1.590   1.394  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.951   0.395   0.901  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.136  -1.088  -1.815  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.070   0.324  -2.011  1.00  0.00           H  
HETATM   29  H18 UNL     1       2.898   0.497  -2.030  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5    7   17
CONECT    5    6   18   19
CONECT    6   20
CONECT    7    8   21   22
CONECT    8    9    9   23
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0036041 ((R)-Lavandulol)

CC(C)=CCC(CO)C(C)=C
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INCHI for HMDB0036041 ((R)-Lavandulol)

InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Methyl-2-(1-methylethenyl)hex-4-en-1-olChEBI
2-Isopropenyl-5-methyl-4-hexen-1-olMeSH
5-Methyl-2-(1-methylethenyl)-4-hexen-1-olMeSH
LavandulolMeSH
(-)-2-Isopropenyl-5-methyl-4-hexen-1-olHMDB
(-)-LavandulolHMDB
(2R)-5-Methyl-2-(1-methylethenyl)hex-4-en-1-olHMDB
(2R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-olHMDB
(R)-(-)-LavandulolHMDB
(R)-5-Methyl-2-(1-methylethenyl)-4-hexen-1-olHMDB
2-Isopropenyl-5-methyl-(-)-4-hexen-1-olHMDB
4-Hexen-1-ol, 2-isopropenyl-5-methyl-, (-)- (8ci)HMDB
5-Methyl-2-(1-methylethenyl)-(R)-4-hexen-1-olHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol
Traditional Namelavandulol
CAS Registry Number498-16-8
SMILES
CC(C)=CCC(CO)C(C)=C
InChI Identifier
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3
InChI KeyCZVXBFUKBZRMKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point229.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.665 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.58 g/LALOGPS
logP2.81ALOGPS
logP2.32ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)18.01ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.13 m³·mol⁻¹ChemAxon
Polarizability19.23 ųChemAxon
Number of Rings0ChemAxon
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]+138.43931661259
DarkChem[M-H]-134.94731661259
DeepCCS[M+H]+142.79130932474
DeepCCS[M-H]-139.0730932474
DeepCCS[M-2H]-176.40130932474
DeepCCS[M+Na]+151.91430932474
AllCCS[M+H]+136.132859911
AllCCS[M+H-H2O]+132.132859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-136.732859911
AllCCS[M+Na-2H]-138.832859911
AllCCS[M+HCOO]-141.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. Predicted by Afia on May 17, 2022.5.37 minutes32390414
Predicted by Siyang on May 30, 202211.715 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1901.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid347.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid142.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid381.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid495.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)63.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid929.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid382.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1006.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid312.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid322.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate295.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA335.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water13.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-LavandulolCC(C)=CCC(CO)C(C)=C1719.6Standard polar33892256
(R)-LavandulolCC(C)=CCC(CO)C(C)=C1166.3Standard non polar33892256
(R)-LavandulolCC(C)=CCC(CO)C(C)=C1152.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-Lavandulol,1TMS,isomer #1C=C(C)C(CC=C(C)C)CO[Si](C)(C)C1244.4Semi standard non polar33892256
(R)-Lavandulol,1TBDMS,isomer #1C=C(C)C(CC=C(C)C)CO[Si](C)(C)C(C)(C)C1452.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (R)-Lavandulol EI-B (Non-derivatized)splash10-014l-9100000000-5dff60fa1c2b4a4aa1bf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (R)-Lavandulol EI-B (Non-derivatized)splash10-014l-9100000000-5dff60fa1c2b4a4aa1bf2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Lavandulol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9500000000-4ced78d8d5a24e8e88f62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Lavandulol GC-MS (1 TMS) - 70eV, Positivesplash10-07or-9410000000-b6505f6153788a3159fd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Lavandulol 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)-Lavandulol 10V, Positive-QTOFsplash10-0a4r-1900000000-ef6e2c808a02b09c0dbf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Positive-QTOFsplash10-00ks-9800000000-249b583e1369632462212015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Positive-QTOFsplash10-014l-9100000000-e639c1e77d9cac3225952015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 10V, Negative-QTOFsplash10-0udi-0900000000-4ec7b1fe218af630fc032015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Negative-QTOFsplash10-0uk9-1900000000-ad576d6e8fdb4350df702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Negative-QTOFsplash10-05fr-9700000000-face89cbea11e2f278ef2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 10V, Positive-QTOFsplash10-05nb-9000000000-da0baa592f833b2f8f6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Positive-QTOFsplash10-05mk-9000000000-099489933d69a90ee57b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Positive-QTOFsplash10-0006-9000000000-a812909e7a05a2b0eee82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 10V, Negative-QTOFsplash10-0f79-0900000000-5231c6a563ea3e03cad62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 20V, Negative-QTOFsplash10-00dr-1900000000-eb1f77e38b2ad6612a132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Lavandulol 40V, Negative-QTOFsplash10-0api-9700000000-3520686ec00ae8eba2d12021-09-23Wishart 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
  • 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 IDFDB014861
KNApSAcK IDC00034575
Chemspider ID84888
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLavandulol
METLIN IDNot Available
PubChem Compound94060
PDB IDNot Available
ChEBI ID50281
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1449861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.