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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:23:43 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033644

Secondary Accession Numbers

HMDB33644

Metabolite Identification

Common Name

(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside

Description

(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 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 (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside.

Structure

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

HMDB0033644
     RDKit          3D
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6679    1.4708    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -0.9674    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.4053   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    1.5943    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.2083    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -0.4990   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -1.9780   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.1485   -1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.3599   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.8877    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.8544    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    2.2054    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.3981   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.1979    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.2532    1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.6234   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -1.5335   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.2625   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -2.4354    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -0.0397   -2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.1800   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.8115   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    2.1178   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    2.0613    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    1.2143    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    0.1251    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -1.3530    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -1.8273    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7779   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    2.2897   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.1116    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.2061    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -2.1739   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.3165    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.5904   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.7856    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.8076    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.2600    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    3.0444    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    3.1235   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -1.0593    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -0.3938    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.2805   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -2.1651   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.4531   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -2.3260    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.8136   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    0.9094   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.1588   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.0980   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
  6  4  1  0
 19 10  1  0
 22  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 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
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END


  Mrv0541 05061307152D          

 23 25  0  0  0  0            999 V2000
    1.6005    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    4.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    2.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033644

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3

> <INCHI_KEY>
HVTLBEUPVKSBIB-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.81023326034172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.182407015999999

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.184334491680197

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208345584521698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978978933592712

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
79.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-hydroxy-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033644
     RDKit          3D
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6679    1.4708    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -0.9674    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.4053   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    1.5943    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.2083    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -0.4990   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -1.9780   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.1485   -1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.3599   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.8877    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.8544    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    2.2054    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.3981   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.1979    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.2532    1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.6234   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -1.5335   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.2625   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -2.4354    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -0.0397   -2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.1800   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.8115   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    2.1178   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    2.0613    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    1.2143    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    0.1251    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -1.3530    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -1.8273    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7779   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    2.2897   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.1116    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.2061    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -2.1739   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.3165    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.5904   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.7856    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.8076    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.2600    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    3.0444    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    3.1235   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -1.0593    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -0.3938    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.2805   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -2.1651   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.4531   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -2.3260    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.8136   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    0.9094   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.1588   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.0980   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
  6  4  1  0
 19 10  1  0
 22  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 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
 21 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       2.988   7.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.424   9.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.984   2.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.812   5.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.515   5.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.279   3.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.519   7.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.945   4.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.145   4.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.610   6.896   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.945   5.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.611   6.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.278   5.945   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.278   4.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.610   4.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.145   6.420   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.612   4.405   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.086   8.361   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.279   6.715   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.611   8.255   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.944   6.715   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.611   3.635   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.944   3.635   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3   15                                                            
CONECT    4    9   16                                                       
CONECT    5   10   15                                                       
CONECT    6    8   17                                                       
CONECT    7    1    2   16                                                  
CONECT    8    6   11   22                                                  
CONECT    9    4   15   16                                                  
CONECT   10    5   16   18                                                  
CONECT   11    8   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   22   23                                                  
CONECT   15    3    5    9   23                                             
CONECT   16    4    7    9   10                                             
CONECT   17    6                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    8   14                                                       
CONECT   23   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0033644
HETATM    1  C1  UNL     1      -4.668   1.471   0.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.794   0.234   0.877  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.635  -0.967   0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.666   0.405  -0.103  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.748   1.594   0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.263   0.208   0.244  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.645  -0.499  -0.900  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.866  -1.978  -0.756  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.650  -0.149  -1.188  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.556  -0.360  -0.171  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.090   0.888   0.150  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.032   0.854   1.139  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.760   2.205   1.103  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.366   2.398  -0.139  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.096  -0.198   0.940  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.358   0.253   1.291  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.028  -0.623  -0.516  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.997  -1.533  -0.858  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.668  -1.262  -0.712  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.664  -2.435   0.048  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.495  -0.040  -2.086  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.877   0.180  -1.564  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.766  -0.812  -1.876  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.466   2.118  -0.007  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.523   2.061   1.830  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.746   1.214   0.847  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.363   0.125   1.908  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.126  -1.353   1.544  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.068  -1.827   0.207  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.462  -0.778  -0.105  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.501   2.290  -0.622  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.891   2.112   1.169  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.993  -0.206   1.248  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.937  -2.174  -1.022  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.775  -2.316   0.309  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.266  -2.590  -1.447  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.118  -0.786   0.746  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.568   0.808   2.151  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.503   2.260   1.925  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.058   3.044   1.249  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.958   3.124  -0.661  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.846  -1.059   1.560  1.00  0.00           H  
HETATM   43  H20 UNL     1       6.023  -0.394   0.949  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.038   0.281  -1.191  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.612  -2.165  -1.509  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.554  -1.453  -1.788  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.282  -2.326   0.938  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.408  -0.814  -2.859  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.054   0.909  -2.476  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.242   1.159  -1.994  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.585  -1.098  -2.811  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5    6   22
CONECT    5    6   31   32
CONECT    6    7   33
CONECT    7    8    9   21
CONECT    8   34   35   36
CONECT    9   10
CONECT   10   11   19   37
CONECT   11   12
CONECT   12   13   15   38
CONECT   13   14   39   40
CONECT   14   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   46
CONECT   20   47
CONECT   21   22   48   49
CONECT   22   23   50
CONECT   23   51
END

HMDB0033644
     RDKit          3D
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.6679    1.4708    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346   -0.9674    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.4053   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    1.5943    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.2083    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -0.4990   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -1.9780   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.1485   -1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.3599   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.8877    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.8544    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    2.2054    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.3981   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.1979    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.2532    1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.6234   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -1.5335   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.2625   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -2.4354    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -0.0397   -2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.1800   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -0.8115   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    2.1178   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    2.0613    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    1.2143    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    0.1251    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -1.3530    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -1.8273    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7779   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    2.2897   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    2.1116    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.2061    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -2.1739   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.3165    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.5904   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.7856    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.8076    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    2.2600    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    3.0444    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    3.1235   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -1.0593    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -0.3938    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.2805   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -2.1651   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.4531   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -2.3260    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.8136   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    0.9094   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.1588   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.0980   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
  6  4  1  0
 19 10  1  0
 22  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 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
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-b-D-glucopyranoside	Generator
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-β-D-glucopyranoside	Generator

Chemical Formula

C₁₆H₂₈O₇

Average Molecular Weight

332.3893

Monoisotopic Molecular Weight

332.18350325

IUPAC Name

2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({4-hydroxy-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

240495-81-2

SMILES

CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3

InChI Key

HVTLBEUPVKSBIB-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Thujane monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033644)

Source

Endogenous

Endogenous (HMDB: HMDB0033644)

Plant

Plant (HMDB: HMDB0033644)

Animal

Animal (HMDB: HMDB0033644)

Exogenous

Food

Food (HMDB: HMDB0033644)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0033644)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033644)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033644)

Lipid metabolism pathway (HMDB: HMDB0033644)

Cellular process

Cell signaling (HMDB: HMDB0033644)

Biochemical process

Lipid transport (HMDB: HMDB0033644)

Role

Biological role

Energy source (HMDB: HMDB0033644)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033644)

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	29 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-1.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	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	4	ChemAxon
Refractivity	79.44 m³·mol⁻¹	ChemAxon
Polarizability	34.81 Å³	ChemAxon
Number of Rings	3	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]+	179.143	31661259
DarkChem	[M-H]-	173.273	31661259
DeepCCS	[M-2H]-	211.292	30932474
DeepCCS	[M+Na]+	186.519	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.65 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2303 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.27 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	152.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1551.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	316.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	382.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	267.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1093.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	126.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside	CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O	2932.1	Standard polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside	CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O	2573.1	Standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside	CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O	2671.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O)C1O)CC2O[Si](C)(C)C	2592.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TMS,isomer #2	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CC2O	2597.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TMS,isomer #3	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC2O	2586.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TMS,isomer #4	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC2O	2558.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TMS,isomer #5	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC2O	2573.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CC2O[Si](C)(C)C	2553.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #10	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O	2554.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #2	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC2O[Si](C)(C)C	2560.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #3	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC2O[Si](C)(C)C	2530.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #4	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2545.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #5	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC2O	2549.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #6	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC2O	2538.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #7	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC2O	2539.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #8	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2O	2541.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TMS,isomer #9	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2O	2540.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC2O[Si](C)(C)C	2481.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #10	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O	2501.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #2	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC2O[Si](C)(C)C	2473.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #3	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2462.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #4	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2O[Si](C)(C)C	2470.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #5	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2472.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #6	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2468.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #7	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2O	2495.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #8	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2O	2463.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TMS,isomer #9	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O	2487.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC2O[Si](C)(C)C	2383.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TMS,isomer #2	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2357.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TMS,isomer #3	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2370.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TMS,isomer #4	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2377.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TMS,isomer #5	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O	2428.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,5TMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC2O[Si](C)(C)C	2300.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O)C1O)CC2O[Si](C)(C)C(C)(C)C	2817.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #2	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC2O	2828.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #3	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2O	2826.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #4	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2O	2796.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #5	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2O	2815.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC2O[Si](C)(C)C(C)(C)C	2991.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #10	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC2O	3022.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #2	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2O[Si](C)(C)C(C)(C)C	3009.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #3	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2O[Si](C)(C)C(C)(C)C	2989.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #4	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C	2997.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #5	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2O	3016.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #6	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2O	3003.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #7	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2O	3009.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #8	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC2O	3015.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #9	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC2O	3020.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #1	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC2O[Si](C)(C)C(C)(C)C	3161.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #10	CC(C)C12CC1C(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)CC2O	3217.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #2	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC2O[Si](C)(C)C(C)(C)C	3158.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #3	CC(C)C12CC1C(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C	3150.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #4	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC2O[Si](C)(C)C(C)(C)C	3170.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #5	CC(C)C12CC1C(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C	3168.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #6	CC(C)C12CC1C(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C	3167.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #7	CC(C)C12CC1C(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)CC2O	3210.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #8	CC(C)C12CC1C(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)CC2O	3195.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #9	CC(C)C12CC1C(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)CC2O	3199.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #1	CC(C)C12CC1C(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)CC2O[Si](C)(C)C(C)(C)C	3349.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #2	CC(C)C12CC1C(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)CC2O[Si](C)(C)C(C)(C)C	3335.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #3	CC(C)C12CC1C(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)CC2O[Si](C)(C)C(C)(C)C	3347.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #4	CC(C)C12CC1C(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)CC2O[Si](C)(C)C(C)(C)C	3365.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #5	CC(C)C12CC1C(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)CC2O	3410.1	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 - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-9555000000-24c795e15306ac6cc992	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside GC-MS (5 TMS) - 70eV, Positive	splash10-004i-2210009000-619c25255aaaf0764794	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-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 - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-0v59-0915000000-b17e7081a225c42266cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-0uk9-0900000000-056382d363d175007594	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-0udi-1900000000-6a3642c6c910af395459	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-0fsi-1918000000-c73d35216a40caea700a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-0gb9-0901000000-20b7cf472fd20fe63829	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0gb9-3900000000-44d90a8e3c8a51aa3915	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-001i-0009000000-84dd48353c93771ca489	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-001i-4519000000-74103ea4f014388561cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0a4i-9500000000-c8b0d61c119b7c62188b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-01q9-0908000000-117ad1d9e070f87f0c04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-03di-1900000000-477d5043353c124870de	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-0006-9000000000-0b59d1d789442f6a4256	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011744

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

85232975

PDB ID

Not Available

ChEBI ID

174510

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 (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside (HMDB0033644)

MOL for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

3D MOL for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

3D SDF for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

3D-SDF for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

PDB for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

3D PDB for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

SMILES for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

INCHI for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

Structure for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

3D Structure for HMDB0033644 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra