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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:51 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029346

Secondary Accession Numbers

HMDB29346

Metabolite Identification

Common Name

Neryl glucoside

Description

Neryl glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Neryl glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029346
     RDKit          3D
Neryl glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
    5.1659   -2.2601   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -1.2301    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -0.9441    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.5246    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.8050   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.3092   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    1.5110   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    2.2709    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    2.0702   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.4685   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.1912   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    0.6188   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.6928   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.7833    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -2.1756    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -3.1502    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -0.4773    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.2185    1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.4467   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.1092   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    1.3824   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.9431    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024   -2.6726   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.8399   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -3.1099   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308   -0.8556    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.7878    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -0.0373    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.2009    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.7549   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.1248    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.5137   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -0.1398   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.9927    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    2.2451    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.3550    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    3.0157    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.1246   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.4986   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    0.5299   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.0837    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -2.2915    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -2.2922    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -3.6644    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -1.3722    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    0.9155    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.1883   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    1.1847   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.2291   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    2.9129    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
M  END


  Mrv0541 02241210412D          

 22 22  0  0  0  0            999 V2000
    2.8586    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.0625    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029346

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-

> <INCHI_KEY>
RMMXLHZEVYNSJO-XFFZJAGNSA-N

> <FORMULA>
C16H28O6

> <MOLECULAR_WEIGHT>
316.3899

> <EXACT_MASS>
316.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80673944872637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.7315476503333345

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20007539621729

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210523748540943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511357308

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
83.59539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029346
     RDKit          3D
Neryl glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
    5.1659   -2.2601   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -1.2301    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -0.9441    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.5246    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.8050   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.3092   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    1.5110   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    2.2709    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    2.0702   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.4685   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.1912   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    0.6188   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.6928   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.7833    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -2.1756    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -3.1502    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -0.4773    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.2185    1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.4467   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.1092   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    1.3824   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.9431    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024   -2.6726   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.8399   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -3.1099   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308   -0.8556    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.7878    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -0.0373    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.2009    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.7549   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.1248    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.5137   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -0.1398   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.9927    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    2.2451    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.3550    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    3.0157    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.1246   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.4986   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    0.5299   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.0837    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -2.2915    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -2.2922    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -3.6644    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -1.3722    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    0.9155    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.1883   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    1.1847   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.2291   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    2.9129    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.336   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.335   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.332   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.002  -1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.332  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.332  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.334  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.000  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.000  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   18                                                       
CONECT   12   15                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15   19                                                  
CONECT   15   12   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   11   13   17                                                  
CONECT   19   14   20                                                       
CONECT   20   19                                                            
CONECT   21   17                                                            
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0029346
HETATM    1  C1  UNL     1       5.166  -2.260  -0.530  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.078  -1.230   0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.237  -0.944   1.411  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.938  -0.525   0.693  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.807  -0.805  -0.178  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.430   0.309  -1.109  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.050   1.511  -0.436  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.106   2.271   0.350  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.865   2.070  -0.478  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.226   1.469  -1.265  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.244   1.191  -0.353  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.362   0.619  -0.899  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.564  -0.693  -0.496  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.421  -0.783   0.593  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.322  -2.176   1.179  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.676  -3.150   0.250  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.850  -0.477   0.203  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.441   0.219   1.250  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.789   0.447  -1.021  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.973   1.109  -1.227  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.617   1.382  -0.790  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.836   1.943   0.481  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.202  -2.673  -0.522  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.906  -1.840  -1.528  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.481  -3.110  -0.339  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.131  -0.856   0.776  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.411  -1.788   2.100  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.100  -0.037   2.008  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.906   0.201   1.492  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.028  -1.755  -0.760  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.893  -1.125   0.429  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.375   0.514  -1.723  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.760  -0.140  -1.857  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.118   1.993   0.073  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.860   2.245   1.410  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.988   3.355   0.051  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.691   3.016   0.095  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.576   2.125  -2.090  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.022   0.499  -1.730  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.122   0.530  -2.006  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.152  -0.084   1.406  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.243  -2.292   1.493  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.911  -2.292   2.091  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.453  -3.664   0.543  1.00  0.00           H  
HETATM   45  H23 UNL     1      -5.458  -1.372   0.015  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.043   0.915   0.864  1.00  0.00           H  
HETATM   47  H25 UNL     1      -4.586  -0.188  -1.902  1.00  0.00           H  
HETATM   48  H26 UNL     1      -6.238   1.185  -2.173  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.700   2.229  -1.518  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.702   2.913   0.496  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    4
CONECT    3   26   27   28
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    9    9
CONECT    8   34   35   36
CONECT    9   10   37
CONECT   10   11   38   39
CONECT   11   12
CONECT   12   13   21   40
CONECT   13   14
CONECT   14   15   17   41
CONECT   15   16   42   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   49
CONECT   22   50
END

HMDB0029346
     RDKit          3D
Neryl glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
    5.1659   -2.2601   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -1.2301    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -0.9441    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -0.5246    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.8050   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.3092   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    1.5110   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    2.2709    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    2.0702   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.4685   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.1912   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    0.6188   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.6928   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -0.7833    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -2.1756    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -3.1502    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -0.4773    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.2185    1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.4467   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.1092   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    1.3824   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.9431    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024   -2.6726   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.8399   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -3.1099   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308   -0.8556    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -1.7878    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -0.0373    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.2009    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.7549   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.1248    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.5137   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -0.1398   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.9927    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    2.2451    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    3.3550    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    3.0157    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.1246   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.4986   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    0.5299   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.0837    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -2.2915    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -2.2922    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -3.6644    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -1.3722    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    0.9155    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.1883   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    1.1847   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.2291   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    2.9129    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-Diaza-spiro[4.6]undecane-2,4-dione	HMDB
1,3-diazaspiro[4.6]Undecane-2,4-dione	HMDB

Chemical Formula

C₁₆H₂₈O₆

Average Molecular Weight

316.3899

Monoisotopic Molecular Weight

316.188588628

IUPAC Name

2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

22850-13-1

SMILES

CC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-

InChI Key

RMMXLHZEVYNSJO-XFFZJAGNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	424.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.1 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.73	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.6 m³·mol⁻¹	ChemAxon
Polarizability	34.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.452	31661259
DarkChem	[M-H]-	170.01	31661259
DeepCCS	[M+H]+	177.672	30932474
DeepCCS	[M-H]-	175.314	30932474
DeepCCS	[M-2H]-	208.83	30932474
DeepCCS	[M+Na]+	184.087	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	177.2	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	177.9	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neryl glucoside	CC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O	3606.5	Standard polar	33892256
Neryl glucoside	CC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O	2421.9	Standard non polar	33892256
Neryl glucoside	CC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O	2504.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neryl glucoside,1TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2519.2	Semi standard non polar	33892256
Neryl glucoside,1TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2488.5	Semi standard non polar	33892256
Neryl glucoside,1TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2482.3	Semi standard non polar	33892256
Neryl glucoside,1TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2480.5	Semi standard non polar	33892256
Neryl glucoside,2TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2517.6	Semi standard non polar	33892256
Neryl glucoside,2TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2507.4	Semi standard non polar	33892256
Neryl glucoside,2TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2507.1	Semi standard non polar	33892256
Neryl glucoside,2TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2470.3	Semi standard non polar	33892256
Neryl glucoside,2TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2480.9	Semi standard non polar	33892256
Neryl glucoside,2TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2479.4	Semi standard non polar	33892256
Neryl glucoside,3TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2508.5	Semi standard non polar	33892256
Neryl glucoside,3TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2523.2	Semi standard non polar	33892256
Neryl glucoside,3TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2499.8	Semi standard non polar	33892256
Neryl glucoside,3TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2492.7	Semi standard non polar	33892256
Neryl glucoside,4TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2530.8	Semi standard non polar	33892256
Neryl glucoside,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2745.1	Semi standard non polar	33892256
Neryl glucoside,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2727.6	Semi standard non polar	33892256
Neryl glucoside,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2711.3	Semi standard non polar	33892256
Neryl glucoside,1TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2722.0	Semi standard non polar	33892256
Neryl glucoside,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2949.5	Semi standard non polar	33892256
Neryl glucoside,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2926.6	Semi standard non polar	33892256
Neryl glucoside,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2937.8	Semi standard non polar	33892256
Neryl glucoside,2TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2922.2	Semi standard non polar	33892256
Neryl glucoside,2TBDMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2935.9	Semi standard non polar	33892256
Neryl glucoside,2TBDMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2927.9	Semi standard non polar	33892256
Neryl glucoside,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3147.4	Semi standard non polar	33892256
Neryl glucoside,3TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3173.4	Semi standard non polar	33892256
Neryl glucoside,3TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3145.3	Semi standard non polar	33892256
Neryl glucoside,3TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3118.6	Semi standard non polar	33892256
Neryl glucoside,4TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3354.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-6790000000-96948a064e828f221c9f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-000l-2200190000-41e6a410c9fc9dc37dcd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 10V, Positive-QTOF	splash10-014j-1976000000-048989bc3f8171bed9d0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 20V, Positive-QTOF	splash10-052r-4900000000-436ca5e60c85b3da9c29	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 40V, Positive-QTOF	splash10-014u-9410000000-5e06d335912a913fa769	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 10V, Negative-QTOF	splash10-014i-2928000000-b0ba594a7b810473bb5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 20V, Negative-QTOF	splash10-03mi-3910000000-b755ad4ea495afd8f67b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 40V, Negative-QTOF	splash10-0a4l-9500000000-ad4415b51651339d2bc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 10V, Positive-QTOF	splash10-07cs-9803000000-71746f930332ec21ef64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 20V, Positive-QTOF	splash10-001i-9100000000-c2486033dd476107da4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 40V, Positive-QTOF	splash10-066u-9300000000-2caf526ff61f261c53fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 10V, Negative-QTOF	splash10-014i-0109000000-7460d7100cf2c1dd3ae7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 20V, Negative-QTOF	splash10-014i-6947000000-c9d2aaa4881c09f8009a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl glucoside 40V, Negative-QTOF	splash10-0ka9-9600000000-fe45769d5e5f004fa948	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000413

KNApSAcK ID

Not Available

Chemspider ID

13703052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18688993

PDB ID

Not Available

ChEBI ID

169359

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Neryl glucoside (HMDB0029346)

MOL for HMDB0029346 (Neryl glucoside)

3D MOL for HMDB0029346 (Neryl glucoside)

3D SDF for HMDB0029346 (Neryl glucoside)

3D-SDF for HMDB0029346 (Neryl glucoside)

PDB for HMDB0029346 (Neryl glucoside)

3D PDB for HMDB0029346 (Neryl glucoside)

SMILES for HMDB0029346 (Neryl glucoside)

INCHI for HMDB0029346 (Neryl glucoside)

Structure for HMDB0029346 (Neryl glucoside)

3D Structure for HMDB0029346 (Neryl glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra