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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:19 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038747

Secondary Accession Numbers

HMDB38747

Metabolite Identification

Common Name

(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside

Description

(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 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. Based on a literature review a small amount of articles have been published on (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside.

Structure

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

HMDB0038747
     RDKit          3D
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.3068   -0.1118   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    0.9984   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.8114   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.8295   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    1.6373    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.4313    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.1180    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.3975   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -1.4698    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.1069    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -1.4852    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -2.1663    0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -1.2849    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.9524    2.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -0.3652    3.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.0133    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090    0.4542    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.0934   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    1.1376   -1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.1586   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.2446   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    2.2132   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    1.8369   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -1.0211   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -0.2786   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    0.2425   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.1669    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    2.8109   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.4931    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.3195    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.6847    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.5676    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.9459   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.5732   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.0893   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.3976    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -2.1109    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.5088    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -1.8206    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -1.8358    3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -0.1997    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.6224    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    0.7651    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707   -0.3287    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -0.2424   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.7215   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.7791   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -3.0738   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.6220   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    3.0054   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.6282   -3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

  Mrv0541 05061310372D          

 23 23  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038747

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3-,10-5-

> <INCHI_KEY>
BMZXRCYRAQEICG-QQTPKPIZSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58921190115942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.5835194116666671

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200143753605488

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21096149152572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.029391183079646

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
85.7137

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038747
     RDKit          3D
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.3068   -0.1118   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    0.9984   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.8114   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.8295   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    1.6373    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.4313    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.1180    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.3975   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -1.4698    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.1069    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -1.4852    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -2.1663    0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -1.2849    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.9524    2.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -0.3652    3.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.0133    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090    0.4542    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.0934   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    1.1376   -1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.1586   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.2446   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    2.2132   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    1.8369   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -1.0211   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -0.2786   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    0.2425   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.1669    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    2.8109   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.4931    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.3195    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.6847    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.5676    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.9459   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.5732   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.0893   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.3976    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -2.1109    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.5088    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -1.8206    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -1.8358    3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -0.1997    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.6224    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    0.7651    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707   -0.3287    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -0.2424   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.7215   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.7791   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -3.0738   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.6220   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    3.0054   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.6282   -3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   11                                                       
CONECT    7   10   17                                                       
CONECT    8   12   18                                                       
CONECT    9   11   22                                                       
CONECT   10    1    5    7                                                  
CONECT   11    2    6    9                                                  
CONECT   12    8   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   22   23                                                  
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    9   16                                                       
CONECT   23   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0038747
HETATM    1  C1  UNL     1       6.307  -0.112  -0.760  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.275   0.998  -0.830  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.092   0.811  -0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.078   1.829  -0.331  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.880   1.637   0.215  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.444   0.431   0.895  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.232  -0.118   0.144  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.741  -0.397  -1.275  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.089  -1.470   0.740  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.156  -2.107   0.183  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.361  -1.485   0.249  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.319  -2.166   0.995  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.291  -1.285   1.432  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.109  -0.952   2.906  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.869  -0.365   3.140  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.377  -0.013   0.678  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.709   0.454   0.783  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.059  -0.093  -0.774  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.505   1.138  -1.155  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.999  -1.159  -1.074  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.700  -2.245  -1.602  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.698   2.213  -1.507  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.026   1.837  -2.831  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.871  -1.021  -0.313  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.618  -0.279  -1.808  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.119   0.243  -0.118  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.915  -0.167   0.188  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.240   2.811  -0.810  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.175   2.493   0.126  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.205  -0.320   0.986  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.077   0.685   1.942  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.610   0.568   0.167  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.717  -0.946  -1.119  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.888   0.573  -1.770  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.072  -1.089  -1.821  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.123  -1.398   1.846  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.818  -2.111   0.528  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.216  -0.509   0.788  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.282  -1.821   1.366  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.277  -1.836   3.548  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.875  -0.200   3.185  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.883   0.622   3.046  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.754   0.765   1.205  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.271  -0.329   0.550  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.951  -0.242  -1.417  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.217   1.722  -1.533  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.305  -0.779  -1.835  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.197  -3.074  -1.585  1.00  0.00           H  
HETATM   49  H26 UNL     1       6.661   2.622  -1.083  1.00  0.00           H  
HETATM   50  H27 UNL     1       4.954   3.005  -1.536  1.00  0.00           H  
HETATM   51  H28 UNL     1       6.399   2.628  -3.325  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   22
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   29
CONECT    6    7   30   31
CONECT    7    8    9   32
CONECT    8   33   34   35
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   20   38
CONECT   12   13
CONECT   13   14   16   39
CONECT   14   15   40   41
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   47
CONECT   21   48
CONECT   22   23   49   50
CONECT   23   51
END

HMDB0038747
     RDKit          3D
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.3068   -0.1118   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    0.9984   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.8114   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.8295   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    1.6373    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.4313    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.1180    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.3975   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -1.4698    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.1069    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -1.4852    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -2.1663    0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -1.2849    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.9524    2.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -0.3652    3.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -0.0133    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090    0.4542    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.0934   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    1.1376   -1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.1586   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.2446   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    2.2132   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    1.8369   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -1.0211   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176   -0.2786   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    0.2425   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.1669    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    2.8109   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.4931    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.3195    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.6847    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.5676    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.9459   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.5732   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.0893   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.3976    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -2.1109    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.5088    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -1.8206    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -1.8358    3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -0.1997    3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.6224    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    0.7651    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707   -0.3287    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -0.2424   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.7215   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.7791   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -3.0738   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.6220   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    3.0054   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.6282   -3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  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
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₇

Average Molecular Weight

332.3893

Monoisotopic Molecular Weight

332.18350325

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3-,10-5-

InChI Key

BMZXRCYRAQEICG-QQTPKPIZSA-N

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
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038747)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038747)

Source

Endogenous

Endogenous (HMDB: HMDB0038747)

Plant

Plant (HMDB: HMDB0038747)

Animal

Animal (HMDB: HMDB0038747)

Exogenous

Food

Food (HMDB: HMDB0038747)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038747)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038747)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038747)

Lipid metabolism pathway (HMDB: HMDB0038747)

Cellular process

Cell signaling (HMDB: HMDB0038747)

Biochemical process

Lipid transport (HMDB: HMDB0038747)

Role

Biological role

Energy source (HMDB: HMDB0038747)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038747)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.77 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-0.58	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2	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	85.71 m³·mol⁻¹	ChemAxon
Polarizability	35.59 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.865	31661259
DarkChem	[M-H]-	173.818	31661259
DeepCCS	[M+H]+	179.737	30932474
DeepCCS	[M-H]-	177.379	30932474
DeepCCS	[M-2H]-	210.327	30932474
DeepCCS	[M+Na]+	185.905	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	179.1	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside	CC(COC1OC(CO)C(O)C(O)C1O)C\C=C/C=C(/C)CO	4040.7	Standard polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside	CC(COC1OC(CO)C(O)C(O)C1O)C\C=C/C=C(/C)CO	2742.5	Standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside	CC(COC1OC(CO)C(O)C(O)C1O)C\C=C/C=C(/C)CO	2696.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TMS,isomer #1	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CO	2816.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TMS,isomer #2	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CO	2793.9	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TMS,isomer #3	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CO	2787.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TMS,isomer #4	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CO	2794.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TMS,isomer #5	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C	2824.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #1	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CO	2814.9	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #10	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2805.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #2	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CO	2799.1	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #3	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CO	2814.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #4	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C	2827.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #5	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO	2779.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #6	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO	2781.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #7	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	2807.6	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #8	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	2793.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TMS,isomer #9	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2790.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #1	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO	2809.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #10	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	2793.5	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #2	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO	2820.0	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #3	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	2816.3	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #4	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	2813.7	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #5	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2793.9	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #6	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2813.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #7	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	2794.1	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #8	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2782.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TMS,isomer #9	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2796.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TMS,isomer #1	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	2836.9	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TMS,isomer #2	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2778.0	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TMS,isomer #3	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2808.5	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TMS,isomer #4	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	2778.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TMS,isomer #5	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	2754.9	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,5TMS,isomer #1	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	2790.3	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TBDMS,isomer #1	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CO	3039.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TBDMS,isomer #2	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO	3042.1	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TBDMS,isomer #3	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO	3030.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TBDMS,isomer #4	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO	3039.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,1TBDMS,isomer #5	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3075.5	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #1	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO	3242.7	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #10	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3263.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #2	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO	3224.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #3	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO	3234.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #4	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3270.3	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #5	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO	3224.6	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #6	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO	3228.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #7	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3274.9	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #8	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO	3232.5	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,2TBDMS,isomer #9	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	3254.1	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #1	C/C(=C/C=C\CC(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)CO	3435.8	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #10	C/C(=C/C=C\CC(C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3464.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #2	C/C(=C/C=C\CC(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)CO	3455.7	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #3	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	3467.7	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #4	C/C(=C/C=C\CC(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)CO	3440.6	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #5	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	3447.3	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #6	C/C(=C/C=C\CC(C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3457.3	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #7	C/C(=C/C=C\CC(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)CO	3429.6	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #8	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	3460.1	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,3TBDMS,isomer #9	C/C(=C/C=C\CC(C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3461.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TBDMS,isomer #1	C/C(=C/C=C\CC(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)CO	3666.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TBDMS,isomer #2	C/C(=C/C=C\CC(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)CO[Si](C)(C)C(C)(C)C	3654.0	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TBDMS,isomer #3	C/C(=C/C=C\CC(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)CO[Si](C)(C)C(C)(C)C	3696.4	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TBDMS,isomer #4	C/C(=C/C=C\CC(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)CO[Si](C)(C)C(C)(C)C	3661.2	Semi standard non polar	33892256
(2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside,4TBDMS,isomer #5	C/C(=C/C=C\CC(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)CO[Si](C)(C)C(C)(C)C	3646.5	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 - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-6937000000-771728d999af7410adfe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1120109000-b0f13fa122d817e1b982	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 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 - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-0gc0-1819000000-d3741d9e1740a1e6bd4f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-0udi-2901000000-4dcf0cfb1196356c372f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-0uk9-9700000000-8f1767bdfdd6335e41d9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 10V, Negative-QTOF	splash10-001i-1619000000-5243c7c4d452d3d9ea63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 20V, Negative-QTOF	splash10-03di-3913000000-e2d2faf7bd00021b9651	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 40V, Negative-QTOF	splash10-05mo-9500000000-07d510298784f7dced82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-01qa-4905000000-a23e065aed5a19f04294	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-007t-9400000000-bbaf9a1cabcfd4081557	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-001i-9400000000-a936afb2b53d270a2fe7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 10V, Negative-QTOF	splash10-01q9-0309000000-195a738e1d91d48ea12f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 20V, Negative-QTOF	splash10-004i-2339000000-7eeba274bd4b62525ab6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside 40V, Negative-QTOF	splash10-0a6r-9323000000-b54cfe1adac53e238e5f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018158

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752449

PDB ID

Not Available

ChEBI ID

174516

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside (HMDB0038747)

MOL for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

3D MOL for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

3D SDF for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

3D-SDF for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

PDB for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

3D PDB for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

SMILES for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

INCHI for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

Structure for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

3D Structure for HMDB0038747 ((2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra