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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:02 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029850

Secondary Accession Numbers

HMDB29850

Metabolite Identification

Common Name

L-Citronellol glucoside

Description

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

Structure

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

HMDB0029850
     RDKit          3D
L-Citronellol glucoside
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.7958    1.2067   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    0.0585   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -1.0813   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    0.0412    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -1.0550    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.8409    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.1704    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.5479    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.2854    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -0.9966    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -0.9515    0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.0667    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    0.8924   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    0.4033   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.5794   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    1.1317   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -0.6570   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.9408   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -0.5148    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302    0.7228    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.7164    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.1829    2.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719    1.8258    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.8442   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618    0.8729   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.8037   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -2.0230   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -1.2336   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.8920    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.5900    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -1.8658   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.8633    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.5522   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.0547    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.6496   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.2949    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.9216    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.6396   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.1248    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -1.3966    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.7421   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.4631    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    0.0224   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    2.3703   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    2.0393   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.1215   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.5336   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -2.1276   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -1.2832    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    1.2157    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -1.8044    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -0.4597    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  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
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END

  Mrv0541 05061304532D          

 22 22  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    0.7145    4.5375    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
    3.5724    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
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  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  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029850

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3

> <INCHI_KEY>
BGAILLKFXBSPRD-UHFFFAOYSA-N

> <FORMULA>
C16H30O6

> <MOLECULAR_WEIGHT>
318.4058

> <EXACT_MASS>
318.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55183332490446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.9812196716666668

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20025664065825

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987294906523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410555862

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
82.8994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029850
     RDKit          3D
L-Citronellol glucoside
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.7958    1.2067   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    0.0585   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -1.0813   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    0.0412    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -1.0550    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.8409    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.1704    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.5479    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.2854    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -0.9966    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -0.9515    0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.0667    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    0.8924   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    0.4033   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.5794   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    1.1317   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -0.6570   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.9408   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -0.5148    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302    0.7228    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.7164    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.1829    2.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719    1.8258    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.8442   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618    0.8729   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.8037   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -2.0230   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -1.2336   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.8920    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.5900    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -1.8658   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.8633    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.5522   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.0547    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.6496   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.2949    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.9216    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.6396   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.1248    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -1.3966    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.7421   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.4631    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    0.0224   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    2.3703   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    2.0393   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.1215   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.5336   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -2.1276   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -1.2832    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    1.2157    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -1.8044    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -0.4597    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  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
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8   11                                                       
CONECT    8    7   21                                                       
CONECT    9   12   17                                                       
CONECT   10    1    2    5                                                  
CONECT   11    3    6    7                                                  
CONECT   12    9   13   22                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   21   22                                                  
CONECT   17    9                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21    8   16                                                       
CONECT   22   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0029850
HETATM    1  C1  UNL     1       6.796   1.207  -0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.858   0.058  -0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.095  -1.081  -1.311  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.795   0.041   0.450  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.848  -1.055   0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.443  -0.841   0.078  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.686   0.170   0.834  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.279   1.548   0.719  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.229   0.285   0.356  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.505  -0.997   0.506  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.822  -0.952   0.102  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.629  -0.067   0.755  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.069   0.892  -0.148  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.882   0.403  -1.135  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.712   1.579  -1.657  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.567   1.132  -2.674  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.836  -0.657  -0.702  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.412  -1.941  -0.974  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.097  -0.515   0.765  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.630   0.723   1.098  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.781  -0.716   1.489  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.952  -0.183   2.767  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.672   1.826   0.523  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.539   1.844  -1.274  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.862   0.873  -0.511  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.866  -0.804  -2.054  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.348  -2.023  -0.776  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.154  -1.234  -1.908  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.720   0.892   1.101  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.874  -1.590   1.511  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.252  -1.866  -0.194  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.956  -1.863   0.121  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.461  -0.552  -1.014  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.627  -0.055   1.933  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.940   1.650  -0.138  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.437   2.295   0.490  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.750   1.922   1.651  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.305   0.640  -0.694  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.193   1.125   0.940  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.399  -1.397   1.510  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.018  -1.742  -0.191  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.026   0.463   1.521  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.324   0.022  -2.031  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.081   2.370  -2.088  1.00  0.00           H  
HETATM   45  H23 UNL     1      -5.306   2.039  -0.834  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.511   1.122  -2.396  1.00  0.00           H  
HETATM   47  H25 UNL     1      -5.831  -0.534  -1.221  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.659  -2.128  -1.925  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.794  -1.283   1.170  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.039   1.216   1.747  1.00  0.00           H  
HETATM   51  H29 UNL     1      -3.570  -1.804   1.510  1.00  0.00           H  
HETATM   52  H30 UNL     1      -3.146  -0.460   3.298  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    4
CONECT    3   26   27   28
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12
CONECT   12   13   21   42
CONECT   13   14
CONECT   14   15   17   43
CONECT   15   16   44   45
CONECT   16   46
CONECT   17   18   19   47
CONECT   18   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   51
CONECT   22   52
END

HMDB0029850
     RDKit          3D
L-Citronellol glucoside
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.7958    1.2067   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    0.0585   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -1.0813   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    0.0412    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -1.0550    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.8409    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.1704    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.5479    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.2854    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -0.9966    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -0.9515    0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -0.0667    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    0.8924   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    0.4033   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.5794   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    1.1317   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -0.6570   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.9408   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -0.5148    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302    0.7228    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.7164    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.1829    2.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719    1.8258    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.8442   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618    0.8729   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.8037   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -2.0230   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -1.2336   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    0.8920    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.5900    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -1.8658   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.8633    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.5522   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.0547    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.6496   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.2949    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.9216    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.6396   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.1248    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -1.3966    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.7421   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.4631    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    0.0224   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    2.3703   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    2.0393   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.1215   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.5336   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -2.1276   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -1.2832    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    1.2157    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -1.8044    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -0.4597    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  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
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₃₀O₆

Average Molecular Weight

318.4058

Monoisotopic Molecular Weight

318.204238692

IUPAC Name

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

Traditional Name

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

CAS Registry Number

117895-55-3

SMILES

CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C

InChI Identifier

InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3

InChI Key

BGAILLKFXBSPRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0029850)

Food

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Endogenous (HMDB: HMDB0029850)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.36 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.98	ChemAxon
logS	-1.7	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	8	ChemAxon
Refractivity	82.9 m³·mol⁻¹	ChemAxon
Polarizability	35.55 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]+	177.05	31661259
DarkChem	[M-H]-	170.496	31661259
DeepCCS	[M+H]+	176.752	30932474
DeepCCS	[M-H]-	174.394	30932474
DeepCCS	[M-2H]-	207.28	30932474
DeepCCS	[M+Na]+	182.845	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	179.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Citronellol glucoside	CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C	3365.6	Standard polar	33892256
L-Citronellol glucoside	CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C	2394.1	Standard non polar	33892256
L-Citronellol glucoside	CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C	2414.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Citronellol glucoside,1TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2462.5	Semi standard non polar	33892256
L-Citronellol glucoside,1TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2439.6	Semi standard non polar	33892256
L-Citronellol glucoside,1TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2426.9	Semi standard non polar	33892256
L-Citronellol glucoside,1TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2429.5	Semi standard non polar	33892256
L-Citronellol glucoside,2TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2461.8	Semi standard non polar	33892256
L-Citronellol glucoside,2TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2458.0	Semi standard non polar	33892256
L-Citronellol glucoside,2TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2456.9	Semi standard non polar	33892256
L-Citronellol glucoside,2TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2422.1	Semi standard non polar	33892256
L-Citronellol glucoside,2TMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2437.6	Semi standard non polar	33892256
L-Citronellol glucoside,2TMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2433.7	Semi standard non polar	33892256
L-Citronellol glucoside,3TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2461.6	Semi standard non polar	33892256
L-Citronellol glucoside,3TMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2484.1	Semi standard non polar	33892256
L-Citronellol glucoside,3TMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2461.0	Semi standard non polar	33892256
L-Citronellol glucoside,3TMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2458.8	Semi standard non polar	33892256
L-Citronellol glucoside,4TMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2513.4	Semi standard non polar	33892256
L-Citronellol glucoside,1TBDMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2685.1	Semi standard non polar	33892256
L-Citronellol glucoside,1TBDMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2675.5	Semi standard non polar	33892256
L-Citronellol glucoside,1TBDMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2653.0	Semi standard non polar	33892256
L-Citronellol glucoside,1TBDMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2667.4	Semi standard non polar	33892256
L-Citronellol glucoside,2TBDMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2904.3	Semi standard non polar	33892256
L-Citronellol glucoside,2TBDMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2882.6	Semi standard non polar	33892256
L-Citronellol glucoside,2TBDMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2894.5	Semi standard non polar	33892256
L-Citronellol glucoside,2TBDMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2882.3	Semi standard non polar	33892256
L-Citronellol glucoside,2TBDMS,isomer #5	CC(C)=CCCC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2900.6	Semi standard non polar	33892256
L-Citronellol glucoside,2TBDMS,isomer #6	CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2891.9	Semi standard non polar	33892256
L-Citronellol glucoside,3TBDMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(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	3126.6	Semi standard non polar	33892256
L-Citronellol glucoside,3TBDMS,isomer #2	CC(C)=CCCC(C)CCOC1OC(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	3155.0	Semi standard non polar	33892256
L-Citronellol glucoside,3TBDMS,isomer #3	CC(C)=CCCC(C)CCOC1OC(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	3128.6	Semi standard non polar	33892256
L-Citronellol glucoside,3TBDMS,isomer #4	CC(C)=CCCC(C)CCOC1OC(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	3110.4	Semi standard non polar	33892256
L-Citronellol glucoside,4TBDMS,isomer #1	CC(C)=CCCC(C)CCOC1OC(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	3357.2	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 - L-Citronellol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-6963000000-4528a9a82047a1ce91e2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Citronellol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0006-2200190000-ebfeab7c2c1f1aa1ea92	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Citronellol 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 - L-Citronellol glucoside 10V, Positive-QTOF	splash10-0gb9-1529000000-6e37d4202636e93a111c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 20V, Positive-QTOF	splash10-052r-4901000000-8651c1bc4a56c5f589cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 40V, Positive-QTOF	splash10-05n3-9600000000-9ad0dc25144764d5ca4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 10V, Negative-QTOF	splash10-014i-2928000000-01ba0b9fb76a2ed366a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 20V, Negative-QTOF	splash10-08i0-3910000000-353520b2295067becfea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 40V, Negative-QTOF	splash10-0a4l-9500000000-fa64735b90628172e94a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 10V, Positive-QTOF	splash10-014i-2409000000-1d9645880d1037e53743	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 20V, Positive-QTOF	splash10-001i-9200000000-e43bbf65a9233e3d6011	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 40V, Positive-QTOF	splash10-00l6-9300000000-b27b796eb41b0521a04f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 10V, Negative-QTOF	splash10-014i-0109000000-1ddd12a85a8da8bdd620	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 20V, Negative-QTOF	splash10-014i-8339000000-1523ed2f73caeef4eed9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Citronellol glucoside 40V, Negative-QTOF	splash10-0a4i-9311000000-c4e291bf60b6682ad846	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001070

KNApSAcK ID

Not Available

Chemspider ID

13265785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14239337

PDB ID

Not Available

ChEBI ID

169580

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 L-Citronellol glucoside (HMDB0029850)

MOL for HMDB0029850 (L-Citronellol glucoside)

3D MOL for HMDB0029850 (L-Citronellol glucoside)

3D SDF for HMDB0029850 (L-Citronellol glucoside)

3D-SDF for HMDB0029850 (L-Citronellol glucoside)

PDB for HMDB0029850 (L-Citronellol glucoside)

3D PDB for HMDB0029850 (L-Citronellol glucoside)

SMILES for HMDB0029850 (L-Citronellol glucoside)

INCHI for HMDB0029850 (L-Citronellol glucoside)

Structure for HMDB0029850 (L-Citronellol glucoside)

3D Structure for HMDB0029850 (L-Citronellol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra