NP-MRD: Showing NP-Card for (3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside (NP0026136)

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Record Information

Version

1.0

Created at

2021-06-19 18:04:30 UTC

Updated at

2021-06-29 23:51:29 UTC

NP-MRD ID

NP0026136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

(3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside is found in Adenocaulon himalaicum, Salsola tetrandra, Coriandrum sativum L, Pluchea indica and Viburnum orientale. It was first documented in 2003 (Ishikawa, T., et al.). Based on a literature review very few articles have been published on CHEMBL469619.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120043D          

 51 51  0  0  0  0            999 V2000
    1.8627    2.4820    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.0945    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.9394    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519    0.0618    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.4908   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    2.4294   -0.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3538    1.8074   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.3518   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    3.7517    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    1.5775   -0.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4808    1.5492    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.1477    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.5971    2.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3177   -1.8671    2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -2.6313    3.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9068   -3.9229    3.4609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3004   -3.6135    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.9332    3.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6995   -3.6348    4.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.6244    3.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6176   -1.9336    3.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.7926    2.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5327    0.4734    2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    3.3285    3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.9839    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    2.6617    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.3243    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -0.8110    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.6167    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.6388   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    2.0314   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.3415   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    2.7400   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.7965   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    3.7283    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    4.2613   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    4.3703   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.0614   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.5446   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    1.0659    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6664   -4.6021    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -4.4469    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -3.5707    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -3.6192    4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.0562    4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1983   -1.2943    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0669    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
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  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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 22 23  1  0  0  0  0
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  4 27  1  0  0  0  0
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  9 37  1  0  0  0  0
 11 40  1  0  0  0  0
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 18 46  1  6  0  0  0
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 23 51  1  0  0  0  0
 22 50  1  6  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 21 49  1  0  0  0  0
 20 48  1  1  0  0  0
 17 45  1  0  0  0  0
M  END

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    1.8627    2.4820    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.0945    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.9394    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519    0.0618    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.4908   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    2.4294   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.8074   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.3518   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    3.7517    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    1.5775   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    1.5492    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3209   -0.5971    2.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3177   -1.8671    2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -2.6313    3.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9068   -3.9229    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.6135    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.9332    3.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6995   -3.6348    4.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.6244    3.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6176   -1.9336    3.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.7926    2.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5327    0.4734    2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    3.3285    3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.9839    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    2.6617    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.3243    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -0.8110    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.6167    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1020    2.0314   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9741    1.0669    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  0
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M  END


  Mrv1652306192120043D          

 51 51  0  0  0  0            999 V2000
    1.8627    2.4820    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.0945    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.9394    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519    0.0618    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.4908   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    2.4294   -0.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6783    3.7517    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    1.5775   -0.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4808    1.5492    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.1477    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.5971    2.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3177   -1.8671    2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -2.6313    3.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9068   -3.9229    3.4609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3004   -3.6135    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0144   -0.0278    3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7813   -4.4469    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0384   -1.0562    4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.0844    3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.2943    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0669    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 10  8  1  0  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 12  1  6  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 13  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
  5  3  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
  7 34  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  2 26  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 40  1  0  0  0  0
 13 41  1  1  0  0  0
 18 46  1  6  0  0  0
 19 47  1  0  0  0  0
 23 51  1  0  0  0  0
 22 50  1  6  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 21 49  1  0  0  0  0
 20 48  1  1  0  0  0
 17 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026136

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-4-16(3,7-5-6-10(2)8-17)23-15-14(21)13(20)12(19)11(9-18)22-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15+,16-/m1/s1

> <INCHI_KEY>
NEZCMGYOACDFPH-ZQMBXQQMSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.393

> <EXACT_MASS>
332.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.955479072293116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.40411434966666676

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199593238124322

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209629477695675

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079704297810938

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
84.39460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    1.8627    2.4820    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.0945    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.9394    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519    0.0618    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.4908   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    2.4294   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.8074   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.3518   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    3.7517    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    1.5775   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    1.5492    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.1477    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.5971    2.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3177   -1.8671    2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -2.6313    3.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9068   -3.9229    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.6135    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.9332    3.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6995   -3.6348    4.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.6244    3.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6176   -1.9336    3.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.7926    2.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5327    0.4734    2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    3.3285    3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.9839    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    2.6617    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.3243    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -0.8110    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.6167    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.6388   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    2.0314   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.3415   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    2.7400   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.7965   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    3.7283    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    4.2613   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    4.3703   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.0614   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.5446   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    1.0659    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -0.0278    3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.0508    4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -4.4325    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -4.6021    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -4.4469    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -3.5707    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -3.6192    4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.0562    4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.0844    3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.2943    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0669    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 10  8  1  0
  3  2  1  0
  7  6  1  0
  2  1  2  3
  3 12  1  6
  6  5  1  0
  3  4  1  0
  8  7  2  0
  8  9  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 18 20  1  0
 20 22  1  0
 22 13  1  0
 18 19  1  0
 15 16  1  0
  5  3  1  0
 16 17  1  0
 13 12  1  0
 22 23  1  0
 20 21  1  0
 10 38  1  0
 10 39  1  0
  7 34  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 40  1  0
 13 41  1  1
 18 46  1  6
 19 47  1  0
 23 51  1  0
 22 50  1  6
 15 42  1  1
 16 43  1  0
 16 44  1  0
 21 49  1  0
 20 48  1  1
 17 45  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       1.863   2.482   3.026  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.095   2.098  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.101   0.939   1.117  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.352   0.062   1.319  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.156   1.491  -0.339  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.019   2.429  -0.798  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.354   1.807  -0.825  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.522   2.352  -0.423  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.678   3.752   0.108  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.814   1.577  -0.539  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.481   1.549   0.714  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.091   0.148   1.190  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.321  -0.597   2.386  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.318  -1.867   2.337  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.083  -2.631   3.538  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.907  -3.923   3.461  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.300  -3.614   3.550  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.417  -2.933   3.676  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.700  -3.635   4.889  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.215  -1.624   3.659  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.618  -1.934   3.658  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.848  -0.793   2.436  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.533   0.473   2.479  0.00  0.00           O+0
HETATM   24  H   UNK     0       1.649   3.329   3.673  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.816   1.984   3.172  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.048   2.662   2.038  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.421  -0.324   2.342  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.324  -0.811   0.657  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.274   0.617   1.113  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.178   0.639  -1.034  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.102   2.031  -0.482  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.044   3.341  -0.197  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.249   2.740  -1.826  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.372   0.797  -1.235  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.903   3.728   1.179  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.500   4.261  -0.406  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.790   4.370  -0.036  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.475   2.061  -1.266  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.658   0.545  -0.868  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.907   1.066   1.339  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.014  -0.028   3.261  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.444  -2.051   4.397  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.740  -4.433   2.506  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.666  -4.602   4.284  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.781  -4.447   3.410  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.753  -3.571   2.848  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.675  -3.619   4.972  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.038  -1.056   4.581  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.072  -1.084   3.483  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.198  -1.294   1.525  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.974   1.067   1.929  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3    1   26                                                  
CONECT    3    2   12    4    5                                             
CONECT    4    3   27   28   29                                             
CONECT    5    6    3   30   31                                             
CONECT    6    7    5   32   33                                             
CONECT    7    6    8   34                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   35   36   37                                             
CONECT   10   11    8   38   39                                             
CONECT   11   10   40                                                       
CONECT   12    3   13                                                       
CONECT   13   14   22   12   41                                             
CONECT   14   13   15                                                       
CONECT   15   14   18   16   42                                             
CONECT   16   15   17   43   44                                             
CONECT   17   16   45                                                       
CONECT   18   15   20   19   46                                             
CONECT   19   18   47                                                       
CONECT   20   18   22   21   48                                             
CONECT   21   20   49                                                       
CONECT   22   20   13   23   50                                             
CONECT   23   22   51                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

RDKit          3D

51 51  0  0  0  0  0  0  0  0999 V2000
    1.8627    2.4820    3.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    2.0945    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.9394    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519    0.0618    1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.4908   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    2.4294   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.8074   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.3518   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    3.7517    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    1.5775   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    1.5492    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.1477    1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.5971    2.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3177   -1.8671    2.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -2.6313    3.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9068   -3.9229    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.6135    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.9332    3.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6995   -3.6348    4.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.6244    3.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6176   -1.9336    3.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.7926    2.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5327    0.4734    2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    3.3285    3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    1.9839    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    2.6617    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.3243    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -0.8110    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.6167    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.6388   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    2.0314   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.3415   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    2.7400   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.7965   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    3.7283    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    4.2613   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    4.3703   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.0614   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.5446   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074    1.0659    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -0.0278    3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.0508    4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -4.4325    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -4.6021    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -4.4469    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -3.5707    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -3.6192    4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.0562    4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.0844    3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.2943    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0669    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 10  8  1  0
  3  2  1  0
  7  6  1  0
  2  1  2  3
  3 12  1  6
  6  5  1  0
  3  4  1  0
  8  7  2  0
  8  9  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 18 20  1  0
 20 22  1  0
 22 13  1  0
 18 19  1  0
 15 16  1  0
  5  3  1  0
 16 17  1  0
 13 12  1  0
 22 23  1  0
 20 21  1  0
 10 38  1  0
 10 39  1  0
  7 34  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 40  1  0
 13 41  1  1
 18 46  1  6
 19 47  1  0
 23 51  1  0
 22 50  1  6
 15 42  1  1
 16 43  1  0
 16 44  1  0
 21 49  1  0
 20 48  1  1
 17 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₇

Average Mass

332.3930 Da

Monoisotopic Mass

332.18350 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H28O7/c1-4-16(3,7-5-6-10(2)8-17)23-15-14(21)13(20)12(19)11(9-18)22-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15+,16-/m1/s1

InChI Key

NEZCMGYOACDFPH-ZQMBXQQMSA-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
Adenocaulon himalaicum	LOTUS Database	35616633
Caroxylon tetrandrum	Plant	KNApSAcK
Coriandrum sativum L.	JEOL database	Ishikawa, T., et al, Chem. Pharm. Bull. 51, 32 (2003)
Pluchea indica	LOTUS Database	35616633
Viburnum orientale	LOTUS Database	35616633

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
Monocyclic monoterpenoid
Monoterpenoid
Fatty alcohol
Monosaccharide
Oxane
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
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	-0.45	ALOGPS
logP	-0.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.39 m³·mol⁻¹	ChemAxon
Polarizability	34.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

23326666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559174

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,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside (NP0026136)

MOL for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

3D MOL for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

3D SDF for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

3D-SDF for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

PDB for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

3D PDB for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

SMILES for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

INCHI for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

Structure for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)

3D Structure for NP0026136 ((3S,6E)-8-hydroxylinalool 3-beta-D-glucopyranoside)