NP-MRD: Showing NP-Card for (3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside (NP0026139)

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Record Information

Version

1.0

Created at

2021-06-19 18:04:37 UTC

Updated at

2021-06-29 23:51:30 UTC

NP-MRD ID

NP0026139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

(3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside is found in Coriandrum sativum L and Solenostemma argel . It was first documented in 2003 (Ishikawa, T., et al.). Based on a literature review very few articles have been published on (3S,6S)-2,6-Dimethyl-6-(beta-D-glucopyranosyloxy)-7-octene-2,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120043D          

 54 54  0  0  0  0            999 V2000
   -0.4611   -2.9146   -2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -1.8697   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.4296   -2.4582 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3528   -0.8110    0.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9459   -0.2650    1.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4961   -0.3179    1.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0916   -1.6724    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120043D          

 54 54  0  0  0  0            999 V2000
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    0.3687   -1.8697   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0077    0.0628    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    1.0447    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.6748    3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4608    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    1.7012   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    2.7769   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.8566    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    2.6186    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.5138    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    1.4568   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900    3.6701   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    3.2037   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    2.3042   -3.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    0.1791   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    0.3761   -4.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  6  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9 11  1  0  0  0  0
  9  7  1  0  0  0  0
  3 13  1  1  0  0  0
  5  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 14  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
  7 35  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  2 27  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
  8 36  1  0  0  0  0
 12 43  1  0  0  0  0
 14 44  1  1  0  0  0
 19 49  1  6  0  0  0
 20 50  1  0  0  0  0
 24 54  1  0  0  0  0
 23 53  1  6  0  0  0
 16 45  1  1  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 22 52  1  0  0  0  0
 21 51  1  1  0  0  0
 18 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O8/c1-5-16(4,7-6-10(18)15(2,3)22)24-14-13(21)12(20)11(19)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16-/m1/s1

> <INCHI_KEY>
BWEHDKNACKAKFC-NBGILSABSA-N

> <FORMULA>
C16H30O8

> <MOLECULAR_WEIGHT>
350.408

> <EXACT_MASS>
350.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67254487994695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.2637820036666658

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.121177326372031

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199727916893991

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838521336365

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
84.96750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -0.4611   -2.9146   -2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -1.8697   -2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.4296   -2.4582 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4714    0.4315   -3.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.0142   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -0.8110    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -0.2650    1.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5546    1.1094    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -0.3179    1.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0916   -1.6724    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.0428    2.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.6791    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.3687   -2.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    0.8546   -1.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3892    0.7540   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    1.9490   -0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2754    1.7452    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.5418    2.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062    2.2437   -0.8182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8837    3.4788   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    2.3073   -2.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2901    2.4553   -3.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    1.0480   -2.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0200    1.1773   -4.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -2.8108   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -3.9034   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -2.0548   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.3079   -3.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    0.1699   -4.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    1.4977   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.0390   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    1.0681   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.8344    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.8545   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.8315    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    1.1336    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -1.6831    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -2.4853    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -1.8836    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    0.0628    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    1.0447    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.6748    3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4608    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    1.7012   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    2.7769   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.8566    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    2.6186    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.5138    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    1.4568   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900    3.6701   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    3.2037   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    2.3042   -3.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    0.1791   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    0.3761   -4.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 12  1  6
  3  2  1  0
  7  6  1  0
  2  1  2  3
  3  4  1  0
  6  5  1  0
  9 11  1  0
  9  7  1  0
  3 13  1  1
  5  3  1  0
 14 15  1  0
 15 16  1  0
 16 19  1  0
 19 21  1  0
 21 23  1  0
 23 14  1  0
 19 20  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
 14 13  1  0
 23 24  1  0
 21 22  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
  7 35  1  1
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
  8 36  1  0
 12 43  1  0
 14 44  1  1
 19 49  1  6
 20 50  1  0
 24 54  1  0
 23 53  1  6
 16 45  1  1
 17 46  1  0
 17 47  1  0
 22 52  1  0
 21 51  1  1
 18 48  1  0
M  END

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      -0.461  -2.915  -2.921  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.369  -1.870  -2.783  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.014  -0.430  -2.458  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.471   0.432  -3.641  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.702   0.014  -1.157  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.353  -0.811   0.092  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.946  -0.265   1.405  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.555   1.109   1.562  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.496  -0.318   1.540  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.092  -1.672   1.161  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.916   0.043   2.973  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.075   0.679   0.685  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.446  -0.369  -2.391  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.039   0.855  -1.955  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.389   0.754  -0.578  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.001   1.949  -0.065  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.275   1.745   1.432  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.046   1.542   2.138  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.306   2.244  -0.818  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.884   3.479  -0.390  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.039   2.307  -2.323  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.290   2.455  -3.014  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.317   1.048  -2.793  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.020   1.177  -4.192  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.535  -2.811  -2.802  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.077  -3.903  -3.150  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.436  -2.055  -2.907  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.546   0.308  -3.820  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.063   0.170  -4.562  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.292   1.498  -3.470  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.785  -0.039  -1.325  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.475   1.068  -0.961  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.735  -0.834   0.209  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.657  -1.855  -0.041  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.503  -0.832   2.234  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.429   1.134   1.609  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.174  -1.683   1.333  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.643  -2.485   1.740  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.961  -1.884   0.094  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.008   0.063   3.066  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.569   1.045   3.250  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.520  -0.675   3.699  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.496   1.461   0.807  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.363   1.701  -2.113  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.288   2.777  -0.172  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.894   0.857   1.595  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.773   2.619   1.865  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.280   1.514   3.084  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.045   1.457  -0.619  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.590   3.670  -1.042  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.457   3.204  -2.572  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.078   2.304  -3.958  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.979   0.179  -2.695  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.505   0.376  -4.418  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3    1   27                                                  
CONECT    3    2    4   13    5                                             
CONECT    4    3   28   29   30                                             
CONECT    5    6    3   31   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    6    9    8   35                                             
CONECT    8    7   36                                                       
CONECT    9   10   12   11    7                                             
CONECT   10    9   37   38   39                                             
CONECT   11    9   40   41   42                                             
CONECT   12    9   43                                                       
CONECT   13    3   14                                                       
CONECT   14   15   23   13   44                                             
CONECT   15   14   16                                                       
CONECT   16   15   19   17   45                                             
CONECT   17   16   18   46   47                                             
CONECT   18   17   48                                                       
CONECT   19   16   21   20   49                                             
CONECT   20   19   50                                                       
CONECT   21   19   23   22   51                                             
CONECT   22   21   52                                                       
CONECT   23   21   14   24   53                                             
CONECT   24   23   54                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

RDKit          3D

54 54  0  0  0  0  0  0  0  0999 V2000
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    1.7848   -0.0390   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7348   -0.8344    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4292    1.1336    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -1.6831    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -2.4853    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -1.8836    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    0.0628    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2877    2.7769   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.8566    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    2.6186    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.5138    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    1.4568   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900    3.6701   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    3.2037   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    2.3042   -3.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    0.1791   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0
  9 12  1  6
  3  2  1  0
  7  6  1  0
  2  1  2  3
  3  4  1  0
  6  5  1  0
  9 11  1  0
  9  7  1  0
  3 13  1  1
  5  3  1  0
 14 15  1  0
 15 16  1  0
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 19 21  1  0
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  7  8  1  0
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 23 24  1  0
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 10 38  1  0
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  7 35  1  1
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 11 40  1  0
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 11 42  1  0
  8 36  1  0
 12 43  1  0
 14 44  1  1
 19 49  1  6
 20 50  1  0
 24 54  1  0
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 16 45  1  1
 17 46  1  0
 17 47  1  0
 22 52  1  0
 21 51  1  1
 18 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3S,6S)-2,6-Dimethyl-6-(b-D-glucopyranosyloxy)-7-octene-2,3-diol	Generator
(3S,6S)-2,6-Dimethyl-6-(β-D-glucopyranosyloxy)-7-octene-2,3-diol	Generator

Chemical Formula

C₁₆H₃₀O₈

Average Mass

350.4080 Da

Monoisotopic Mass

350.19407 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C16H30O8/c1-5-16(4,7-6-10(18)15(2,3)22)24-14-13(21)12(20)11(19)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16-/m1/s1

InChI Key

BWEHDKNACKAKFC-NBGILSABSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coriandrum sativum L.	JEOL database	Ishikawa, T., et al, Chem. Pharm. Bull. 51, 32 (2003)
Solenostemma argel	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.92	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.97 m³·mol⁻¹	ChemAxon
Polarizability	36.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

9243248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11068096

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 3-O-beta-D-glucopyranoside (NP0026139)

MOL for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

3D MOL for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

3D SDF for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

3D-SDF for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

PDB for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

3D PDB for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

SMILES for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

INCHI for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

Structure for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)

3D Structure for NP0026139 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool 3-O-beta-D-glucopyranoside)