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Showing metabocard for cis-Sabinol (HMDB0302768)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:32:26 UTC
Update Date2021-09-23 20:32:27 UTC
HMDB IDHMDB0302768
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Sabinol
Description(+)-cis-Sabinol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-cis-sabinol is an isoprenoid lipid molecule. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-eritritol-phosphate (MEP) pathway in the plastids (PMID: 23746261 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. (+)-cis-Sabinol is very hydrophobic, practically insoluble in water, and relatively neutral. Artemisia annuaand (https://doi.org/10.1007/s11418-006-0112-9) and in herbal plant Dendranthema indicum (PMID: 29510531 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302768 (cis-Sabinol)


  Mrv1652303202019002D          

 11 12  0  0  1  0            999 V2000
    0.7062   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1576   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.0585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.3540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3415   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
Download

3D MOL for HMDB0302768 (cis-Sabinol)

HMDB0302768
     RDKit          3D
cis-Sabinol
 27 28  0  0  0  0  0  0  0  0999 V2000
    2.8233    1.6373    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.7874    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    1.0690    0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2399    1.3230   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.0658   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6213   -0.5841   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.0504    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    0.3435   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.0217   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.6853    0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1786   -1.0969   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    1.3756    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    2.7189    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.5430    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.9163   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    1.3460   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.5183   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.3229    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.0794    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -1.1518    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.2395   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.2693    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.5245   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -2.0625   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.8468   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -1.1238    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -2.0046    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  5  3  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  1
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  1
 11 27  1  0
M  END
Download

3D SDF for HMDB0302768 (cis-Sabinol)


  Mrv1652303202019002D          

 11 12  0  0  1  0            999 V2000
    0.7062   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1576   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.0585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.3540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3415   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302768

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1

> <INCHI_KEY>
MDFQXBNVOAKNAY-BBBLOLIVSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.097466263373125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.628784049666666

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.87382847462683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5417874251982244

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.1653

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-sabinol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302768 (cis-Sabinol)

HMDB0302768
     RDKit          3D
cis-Sabinol
 27 28  0  0  0  0  0  0  0  0999 V2000
    2.8233    1.6373    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.7874    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    1.0690    0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2399    1.3230   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.0658   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6213   -0.5841   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.0504    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    0.3435   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.0217   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.6853    0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1786   -1.0969   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    1.3756    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    2.7189    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.5430    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.9163   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    1.3460   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.5183   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.3229    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.0794    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -1.1518    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.2395   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.2693    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.5245   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -2.0625   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.8468   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -1.1238    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -2.0046    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  5  3  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  1
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  1
 11 27  1  0
M  END
Download

PDB for HMDB0302768 (cis-Sabinol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.318  -4.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.413  -2.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.119  -2.999   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.040  -1.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.294  -0.661   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.040   0.109   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.504   0.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.980   2.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.409  -0.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.504  -1.907   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.949  -0.661   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   10                                             
CONECT    5    4    6                                                       
CONECT    6    5    4    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0302768 (cis-Sabinol)

COMPND    HMDB0302768
HETATM    1  C1  UNL     1       2.823   1.637   0.381  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.817   0.787   0.316  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.363   1.069   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.240   1.323  -1.012  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.259  -0.066  -0.369  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.621  -0.584  -0.111  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.827  -1.050   1.328  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.734   0.343  -0.518  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.821  -1.022  -0.750  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.946  -0.685   0.235  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.179  -1.097  -0.233  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.856   1.376   0.383  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.605   2.719   0.438  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.054   1.543   1.217  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.168   1.916  -1.018  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.360   1.346  -1.937  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.756  -1.518  -0.732  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.444  -0.323   2.060  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.432  -2.079   1.478  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.943  -1.152   1.460  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.693  -0.240  -0.389  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.774   1.269   0.063  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.663   0.524  -1.611  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.534  -2.062  -0.560  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.222  -0.847  -1.773  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.710  -1.124   1.243  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.373  -2.005   0.104  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   10
CONECT    3    4    5   14
CONECT    4    5   15   16
CONECT    5    6    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   11   26
CONECT   11   27
END
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SMILES for HMDB0302768 (cis-Sabinol)

CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2
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INCHI for HMDB0302768 (cis-Sabinol)

InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1S,3R,5S)-SabinolChEBI
SabinolChEBI
Sabinol, (1alpha,3alpha,5alpha)-isomerMeSH
Sabinol, (1alpha,3beta,5alpha)-isomerMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
Traditional Name(+)-sabinol
CAS Registry NumberNot Available
SMILES
CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2
InChI Identifier
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1
InChI KeyMDFQXBNVOAKNAY-BBBLOLIVSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Thujane monoterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP1.9ALOGPS
logP1.63ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.87ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.17 m³·mol⁻¹ChemAxon
Polarizability18.1 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
AllCCS[M+H]+133.67332859911
AllCCS[M+H-H2O]+129.36132859911
AllCCS[M+Na]+138.85132859911
AllCCS[M+NH4]+137.69232859911
AllCCS[M-H]-137.01932859911
AllCCS[M+Na-2H]-138.21532859911
AllCCS[M+HCOO]-139.59932859911
DeepCCS[M-2H]-175.08430932474
DeepCCS[M+Na]+150.04530932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-Sabinol GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-165238e163a314643e1a2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 10V, Positive-QTOFsplash10-0f79-0900000000-5e0db9e024b9dbfce4552016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 20V, Positive-QTOFsplash10-0f79-4900000000-e2dade9685014855f8682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 40V, Positive-QTOFsplash10-0fai-9200000000-0c718ce623c15256b5162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 10V, Negative-QTOFsplash10-0udi-0900000000-9997279a315e37102de12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 20V, Negative-QTOFsplash10-0udi-0900000000-9a0e5dc00a295fd21fb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 40V, Negative-QTOFsplash10-0f7c-5900000000-e6189ad3fa3c8e0765ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 20V, Negative-QTOFsplash10-0udi-0900000000-a072b2fda1e9be2203c52021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 40V, Negative-QTOFsplash10-0py0-5900000000-4bb331a77f6e6821a1182021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 10V, Positive-QTOFsplash10-0006-9400000000-6ac8a4cc1288673bfbfa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 20V, Positive-QTOFsplash10-0006-9100000000-270be2a704703cba55cf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Sabinol 40V, Positive-QTOFsplash10-0f6x-9400000000-f19b84e9eefe1ffbc0002021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006162
KNApSAcK IDC00000831
Chemspider ID84964
KEGG Compound IDC02213
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15387
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1279721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Zhao L, Chang WC, Xiao Y, Liu HW, Liu P: Methylerythritol phosphate pathway of isoprenoid biosynthesis. Annu Rev Biochem. 2013;82:497-530. doi: 10.1146/annurev-biochem-052010-100934. [PubMed:23746261 ]
  2. Fan S, Chang J, Zong Y, Hu G, Jia J: GC-MS Analysis of the Composition of the Essential Oil from Dendranthema indicum Var. Aromaticum Using Three Extraction Methods and Two Columns. Molecules. 2018 Mar 4;23(3). pii: molecules23030576. doi: 10.3390/molecules23030576. [PubMed:29510531 ]