NP-MRD: Showing NP-Card for (3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool (NP0026138)

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Record Information

Version

1.0

Created at

2021-06-19 18:04:34 UTC

Updated at

2021-06-29 23:51:30 UTC

NP-MRD ID

NP0026138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool

Provided By

JEOL Database JEOL Logo

Description

(3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool is found in Coriandrum sativum L. It was first documented in 2003 (Ishikawa, T., et al.). Based on a literature review very few articles have been published on ZINC15120796.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306192120043D          

 33 32  0  0  0  0            999 V2000
   -3.0965    2.2082   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    2.3273   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2133    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6429    1.4174    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0514    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    1.1527    0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4839    1.0467   -1.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1569   -0.0913   -2.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1199   -1.2972   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.3777   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4780   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8686   -4.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.8687   -3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.2451   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    3.0889   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.3334   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    2.3546    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.5904    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.4299    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0079    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.0435    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2923    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.9230   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.0035   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.1439   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.1726   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.7069   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.1821   -4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.4158   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    1.6149   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.3271   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.6205   -5.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.5009   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10 12  1  0  0  0  0
 10  8  1  0  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 13  1  1  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  8 25  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  2 16  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
  5 20  1  0  0  0  0
  9 26  1  0  0  0  0
 13 33  1  0  0  0  0
M  END

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.0965    2.2082   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    2.3273   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2133    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6429    1.4174    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0514    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    1.1527    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.0467   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -0.0913   -2.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1199   -1.2972   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.3777   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4780   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8686   -4.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.8687   -3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.2451   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    3.0889   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.3334   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    2.3546    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.5904    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.4299    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0079    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.0435    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2923    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.9230   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.0035   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.1439   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.1726   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.7069   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.1821   -4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.4158   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    1.6149   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.3271   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.6205   -5.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.5009   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  8  7  1  0
  2  1  2  3
  3  4  1  0
  7  6  1  0
 10 12  1  0
 10  8  1  0
  3  5  1  6
  6  3  1  0
  8  9  1  0
 11 10  1  0
 10 13  1  1
 11 27  1  0
 11 28  1  0
 11 29  1  0
  8 25  1  6
  7 23  1  0
  7 24  1  0
  6 21  1  0
  6 22  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
  5 20  1  0
  9 26  1  0
 13 33  1  0
M  END


  Mrv1652306192120043D          

 33 32  0  0  0  0            999 V2000
   -3.0965    2.2082   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    2.3273   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2133    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6429    1.4174    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0514    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    1.1527    0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4839    1.0467   -1.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1569   -0.0913   -2.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1199   -1.2972   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.3777   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4780   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8686   -4.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.8687   -3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.2451   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    3.0889   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.3334   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    2.3546    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.5904    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.4299    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0079    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.0435    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2923    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.9230   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.0035   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.1439   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.1726   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.7069   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.1821   -4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.4158   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    1.6149   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.3271   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.6205   -5.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.5009   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10 12  1  0  0  0  0
 10  8  1  0  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 13  1  1  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  8 25  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  2 16  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
  5 20  1  0  0  0  0
  9 26  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10+/m0/s1

> <INCHI_KEY>
CNYFGLAROLNGDG-WCBMZHEXSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.14118522586328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5070536420000009

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670135913105813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.789625367565751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928368277329806

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.554199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.096   2.208  -1.301  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.126   2.327  -0.383  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.437   1.213   0.374  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.643   1.417   1.881  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.017  -0.051   0.039  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.073   1.153   0.066  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.484   1.047  -1.416  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.157  -0.091  -2.229  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.120  -1.297  -1.450  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.561  -0.378  -3.580  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.170  -1.478  -4.360  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.697   0.869  -4.454  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.881  -0.869  -3.303  0.00  0.00           O+0
HETATM   14  H   UNK     0      -3.490   1.245  -1.611  0.00  0.00           H+0
HETATM   15  H   UNK     0      -3.513   3.089  -1.783  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.779   3.333  -0.147  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.197   2.355   2.232  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.200   0.590   2.449  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.709   1.430   2.137  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.951  -0.008   0.312  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.566   2.043   0.479  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.506   0.292   0.594  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.575   0.923  -1.423  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.283   2.003  -1.912  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.206   0.144  -2.438  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.813  -1.173  -0.765  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.356  -1.707  -5.294  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.196  -1.182  -4.604  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.203  -2.416  -3.795  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.350   1.615  -3.990  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.277   1.327  -4.654  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.165   0.621  -5.414  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.756  -1.501  -2.565  0.00  0.00           H+0
CONECT    1    2   14   15                                                  
CONECT    2    3    1   16                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   17   18   19                                             
CONECT    5    3   20                                                       
CONECT    6    7    3   21   22                                             
CONECT    7    8    6   23   24                                             
CONECT    8    7   10    9   25                                             
CONECT    9    8   26                                                       
CONECT   10   12    8   11   13                                             
CONECT   11   10   27   28   29                                             
CONECT   12   10   30   31   32                                             
CONECT   13   10   33                                                       
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

Mrv1652306192120043D

33 32  0  0  0  0            999 V2000
   -3.0965    2.2082   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    2.3273   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2133    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6429    1.4174    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0514    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    1.1527    0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4839    1.0467   -1.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1569   -0.0913   -2.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1199   -1.2972   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.3777   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4780   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8686   -4.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.8687   -3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.2451   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    3.0889   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.3334   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    2.3546    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.5904    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.4299    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0079    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.0435    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2923    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.9230   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.0035   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.1439   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.1726   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.7069   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.1821   -4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.4158   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    1.6149   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.3271   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.6205   -5.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.5009   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10 12  1  0  0  0  0
 10  8  1  0  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 13  1  1  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  8 25  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  2 16  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
  5 20  1  0  0  0  0
  9 26  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10+/m0/s1

> <INCHI_KEY>
CNYFGLAROLNGDG-WCBMZHEXSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.14118522586328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5070536420000009

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670135913105813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.789625367565751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928368277329806

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.554199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₃

Average Mass

188.2670 Da

Monoisotopic Mass

188.14124 Da

IUPAC Name

(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

Traditional Name

(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10+/m0/s1

InChI Key

CNYFGLAROLNGDG-WCBMZHEXSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	2021-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Coriandrum sativum L.		Ishikawa, T., et al, Chem. Pharm. Bull. 51, 32 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Tertiary alcohol
Secondary alcohol
1,2-diol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.51	ALOGPS
logP	0.51	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.55 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9107433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10932197

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishikawa, T., et al. (2003). Ishikawa, T., et al, Chem. Pharm. Bull. 51, 32 (2003). Chem. Pharm. Bull..

Showing NP-Card for (3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool (NP0026138)

MOL for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

3D MOL for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

3D SDF for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

3D-SDF for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

PDB for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

3D PDB for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

SMILES for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

INCHI for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

Structure for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

3D Structure for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)