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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:40 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030418

Secondary Accession Numbers

HMDB30418

Metabolite Identification

Common Name

D-Linalool 3-glucoside

Description

D-Linalool 3-glucoside 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 D-Linalool 3-glucoside.

Structure

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

HMDB0030418
     RDKit          3D
D-Linalool 3-glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
    1.7105   -0.0910   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.0764   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.9663   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -2.3764   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.2019    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.9712    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.2630    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.1332    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.1296    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    0.8566    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.2952   -1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.0825   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    1.2591   -0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    1.3514    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    2.7474    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.7740    2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402    0.9027   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    1.0063    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.5655   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.9245   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.8447   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.6680   -2.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.1312   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.7805   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.9502   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -2.4090    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -2.9803   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -2.8404   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.1408    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.7789   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -1.9743    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -1.1369   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.0565    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2126    0.3565    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -1.2090    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.2182   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.3797    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    1.9365    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.8106    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.5100    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    0.6635    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    3.5152    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    2.9826    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    2.3533    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.4323   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146    0.7431    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.1866    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -0.3003   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.9335   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    0.2333   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 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
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 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 02241211392D          

 22 22  0  0  0  0            999 V2000
   -2.4212    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030418

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

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

> <INCHI_KEY>
FLXYFXDZJHWWGW-UHFFFAOYSA-N

> <FORMULA>
C16H28O6

> <MOLECULAR_WEIGHT>
316.3899

> <EXACT_MASS>
316.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46760321429901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.8766568070000003

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199733369574162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209645451144008

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083852137968

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
82.61989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030418
     RDKit          3D
D-Linalool 3-glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
    1.7105   -0.0910   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.0764   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.9663   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -2.3764   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.2019    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.9712    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.2630    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.1332    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.1296    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    0.8566    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.2952   -1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.0825   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    1.2591   -0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    1.3514    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    2.7474    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.7740    2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402    0.9027   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    1.0063    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.5655   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.9245   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.8447   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.6680   -2.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.1312   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.7805   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.9502   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -2.4090    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -2.9803   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -2.8404   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.1408    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.7789   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -1.9743    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -1.1369   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.0565    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2126    0.3565    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -1.2090    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.2182   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.3797    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    1.9365    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.8106    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.5100    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    0.6635    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    3.5152    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    2.9826    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    2.3533    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.4323   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146    0.7431    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.1866    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -0.3003   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.9335   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    0.2333   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 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
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 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      -4.520   1.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.205   2.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.820   1.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.505   2.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.236   3.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.880   2.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.028   4.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.908  -0.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.520  -0.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.279  -1.064   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.225   0.763   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.208  -0.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.488   0.707   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.488   2.132   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.208  -1.568   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.488  -2.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.488  -3.703   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.770  -4.413   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.908  -2.278   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.625  -1.568   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.770  -0.148   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.908   0.707   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   16   19   21                                                  
CONECT   21   13   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0030418
HETATM    1  C1  UNL     1       1.711  -0.091  -2.932  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.600  -1.076  -2.057  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.580  -0.966  -0.947  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.256  -2.376  -0.530  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.277  -0.202   0.163  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.520  -0.971   0.621  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.226  -0.263   1.698  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.481   0.133   1.556  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.218  -0.130   0.292  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.210   0.857   2.650  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.489  -0.295  -1.471  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.542  -0.083  -0.629  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.848   1.259  -0.436  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.836   1.351   0.516  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.936   2.747   1.093  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.949   2.774   2.046  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.140   0.903  -0.102  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.200   1.006   0.808  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.994  -0.565  -0.437  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.082  -0.924  -1.241  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.740  -0.845  -1.195  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.880  -0.668  -2.555  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.425  -0.131  -3.737  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.080   0.780  -2.855  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.244  -1.950  -2.147  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.417  -2.409   0.353  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.172  -2.980  -0.407  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.296  -2.840  -1.388  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.565  -0.141   1.010  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.645   0.779  -0.183  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.240  -1.974   1.009  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.160  -1.137  -0.266  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.721  -0.056   2.627  1.00  0.00           H  
HETATM   34  H12 UNL     1       6.213   0.357   0.309  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.405  -1.209   0.142  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.645   0.218  -0.604  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.037   0.380   3.643  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.937   1.937   2.682  1.00  0.00           H  
HETATM   39  H17 UNL     1       6.301   0.811   2.465  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.336  -0.510   0.371  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.642   0.663   1.372  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.132   3.515   0.330  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.971   2.983   1.572  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.653   2.353   2.908  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.407   1.432  -1.016  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.015   0.743   0.297  1.00  0.00           H  
HETATM   47  H25 UNL     1      -4.075  -1.187   0.499  1.00  0.00           H  
HETATM   48  H26 UNL     1      -5.183  -0.300  -2.005  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.493  -1.934  -1.033  1.00  0.00           H  
HETATM   50  H28 UNL     1      -2.610   0.233  -2.860  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5   11
CONECT    4   26   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   33
CONECT    8    9   10
CONECT    9   34   35   36
CONECT   10   37   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

HMDB0030418
     RDKit          3D
D-Linalool 3-glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
    1.7105   -0.0910   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.0764   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.9663   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -2.3764   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.2019    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.9712    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.2630    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.1332    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.1296    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    0.8566    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.2952   -1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.0825   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    1.2591   -0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    1.3514    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    2.7474    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.7740    2.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402    0.9027   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    1.0063    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.5655   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821   -0.9245   -1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.8447   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.6680   -2.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.1312   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.7805   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.9502   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -2.4090    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -2.9803   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -2.8404   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.1408    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.7789   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -1.9743    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -1.1369   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.0565    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2126    0.3565    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -1.2090    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.2182   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.3797    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    1.9365    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.8106    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.5100    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    0.6635    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    3.5152    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    2.9826    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    2.3533    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.4323   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146    0.7431    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.1866    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -0.3003   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.9335   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    0.2333   -2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 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
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 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

Not Available

Chemical Formula

C₁₆H₂₈O₆

Average Molecular Weight

316.3899

Monoisotopic Molecular Weight

316.188588628

IUPAC Name

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

Traditional Name

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

CAS Registry Number

99096-59-0

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

InChI Identifier

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

InChI Key

FLXYFXDZJHWWGW-UHFFFAOYSA-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
Monoterpenoid
Monocyclic monoterpenoid
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

Cytoplasm (FooDB: )
Extracellular (FooDB: )
Membrane (FooDB: )
Cell membrane (FooDB: )

Biofluid or Excreta

Urine (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Endogenous

Endogenous (FooDB: )

Plant

Plant (FooDB: )

Animal

Animal (FooDB: )

Exogenous

Food

Food (FooDB: )

Tea

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (FooDB: )

Biochemical process

Fatty acid metabolism (FooDB: )

Cellular process

Cell signaling (FooDB: )

Biochemical pathway

Lipid metabolism pathway (FooDB: )

Role

Biological role

Membrane stabilizer (FooDB: )

Nutrient

Nutrient (FooDB: )

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (FooDB: )

Emulsifier (FooDB: )

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	9.41 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.88	ChemAxon
logS	-1.5	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	82.62 m³·mol⁻¹	ChemAxon
Polarizability	34.47 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]+	176.136	31661259
DarkChem	[M-H]-	170.545	31661259
DeepCCS	[M+H]+	177.969	30932474
DeepCCS	[M-H]-	175.611	30932474
DeepCCS	[M-2H]-	208.497	30932474
DeepCCS	[M+Na]+	184.062	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.4	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.8	32859911
AllCCS	[M-H]-	176.9	32859911
AllCCS	[M+Na-2H]-	177.7	32859911
AllCCS	[M+HCOO]-	178.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Linalool 3-glucoside	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C	2713.7	Standard polar	33892256
D-Linalool 3-glucoside	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C	2301.2	Standard non polar	33892256
D-Linalool 3-glucoside	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C	2294.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Linalool 3-glucoside,1TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2328.3	Semi standard non polar	33892256
D-Linalool 3-glucoside,1TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2307.8	Semi standard non polar	33892256
D-Linalool 3-glucoside,1TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2289.8	Semi standard non polar	33892256
D-Linalool 3-glucoside,1TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2300.5	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2315.1	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2296.3	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2305.4	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2300.7	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2315.3	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2308.9	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2304.6	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2297.4	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2297.6	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2309.4	Semi standard non polar	33892256
D-Linalool 3-glucoside,4TMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2299.4	Semi standard non polar	33892256
D-Linalool 3-glucoside,1TBDMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2556.7	Semi standard non polar	33892256
D-Linalool 3-glucoside,1TBDMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2548.8	Semi standard non polar	33892256
D-Linalool 3-glucoside,1TBDMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2532.0	Semi standard non polar	33892256
D-Linalool 3-glucoside,1TBDMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2545.6	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TBDMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2778.7	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TBDMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2780.5	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TBDMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2765.6	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TBDMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2769.2	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TBDMS,isomer #5	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2778.2	Semi standard non polar	33892256
D-Linalool 3-glucoside,2TBDMS,isomer #6	C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2770.7	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TBDMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(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	2994.1	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TBDMS,isomer #2	C=CC(C)(CCC=C(C)C)OC1OC(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	2967.1	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TBDMS,isomer #3	C=CC(C)(CCC=C(C)C)OC1OC(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	2984.3	Semi standard non polar	33892256
D-Linalool 3-glucoside,3TBDMS,isomer #4	C=CC(C)(CCC=C(C)C)OC1OC(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	2966.0	Semi standard non polar	33892256
D-Linalool 3-glucoside,4TBDMS,isomer #1	C=CC(C)(CCC=C(C)C)OC1OC(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	3136.1	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 - D-Linalool 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8j-8791000000-1b48f629f3e2a88339d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Linalool 3-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-000l-3100090000-0f4d8ea00fc09f6eaaf9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Linalool 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Linalool 3-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 - D-Linalool 3-glucoside 10V, Positive-QTOF	splash10-0ap0-1923000000-10a62d55f59c045e5fe7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 20V, Positive-QTOF	splash10-0a4r-5900000000-47ac6ff96239a7cdb653	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 40V, Positive-QTOF	splash10-014i-9400000000-c1768caf7af287183812	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 10V, Negative-QTOF	splash10-0gb9-1916000000-337ea3d789990f74baee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 20V, Negative-QTOF	splash10-0udi-1910000000-0097ceed371f3d3bafdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 40V, Negative-QTOF	splash10-0udi-7900000000-18fa37d5ee40dc4aa038	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 10V, Positive-QTOF	splash10-06si-9700000000-469975b7ab20596fdd0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 20V, Positive-QTOF	splash10-053s-9400000000-8ac8470c9bb0b7af535e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 40V, Positive-QTOF	splash10-05qj-9300000000-970f8406b8e996ae71d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 10V, Negative-QTOF	splash10-014i-0009000000-bafade79854a785ab8ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 20V, Negative-QTOF	splash10-014i-5729000000-48b594e7c9f8fb9ccc76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Linalool 3-glucoside 40V, Negative-QTOF	splash10-05tr-9500000000-d996dd9984b03ddf559a	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB002282

KNApSAcK ID

Not Available

Chemspider ID

13703042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14190656

PDB ID

Not Available

ChEBI ID

Not Available

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 D-Linalool 3-glucoside (HMDB0030418)

MOL for HMDB0030418 (D-Linalool 3-glucoside)

3D MOL for HMDB0030418 (D-Linalool 3-glucoside)

3D SDF for HMDB0030418 (D-Linalool 3-glucoside)

3D-SDF for HMDB0030418 (D-Linalool 3-glucoside)

PDB for HMDB0030418 (D-Linalool 3-glucoside)

3D PDB for HMDB0030418 (D-Linalool 3-glucoside)

SMILES for HMDB0030418 (D-Linalool 3-glucoside)

INCHI for HMDB0030418 (D-Linalool 3-glucoside)

Structure for HMDB0030418 (D-Linalool 3-glucoside)

3D Structure for HMDB0030418 (D-Linalool 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra