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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:23:46 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033645

Secondary Accession Numbers

HMDB33645

Metabolite Identification

Common Name

(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside

Description

(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-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 (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside.

Structure

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

HMDB0033645
     RDKit          3D
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.8097    1.0145    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    0.7503    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.2673    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.1107    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.5700    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.1929   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.1249   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    2.3954   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -1.1710   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -1.8220   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -1.9915    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.9989    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.6180    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -2.3626   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    1.9607    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.8090    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    2.0556    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.3568   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -0.1568   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    0.6095   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.6080   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    0.0856    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.3308   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.3052    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    2.1007    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.5969    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.5906    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.0491   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.1126   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    1.1156   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    0.7525   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.5642   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.0156   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -2.7152   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -3.0553   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.5738    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.9381    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.8881   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.9206    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    2.0420   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    2.4857   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    3.0007    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.3678   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.3016   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    1.7038   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -1.7172   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -1.9183   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -2.2484    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539    1.0232    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.2999   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -1.3283   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.2484    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 24  2  1  0
 13  4  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv0541 05061307152D          

 24 26  0  0  0  0            999 V2000
    2.0854    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    3.8577    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
    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
    2.4209    4.1932    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
    3.1746    4.5288    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  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033645

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3

> <INCHI_KEY>
XCEFCWBOZHJCAP-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51169196455832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.497614241

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170102967358918

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20663064996407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.924158174141266

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
81.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033645
     RDKit          3D
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.8097    1.0145    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    0.7503    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.2673    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.1107    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.5700    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.1929   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.1249   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    2.3954   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -1.1710   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -1.8220   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -1.9915    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.9989    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.6180    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -2.3626   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    1.9607    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.8090    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    2.0556    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.3568   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -0.1568   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    0.6095   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.6080   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    0.0856    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.3308   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.3052    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    2.1007    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.5969    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.5906    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.0491   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.1126   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    1.1156   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    0.7525   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.5642   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.0156   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -2.7152   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -3.0553   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.5738    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.9381    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.8881   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.9206    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    2.0420   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    2.4857   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    3.0007    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.3678   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.3016   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    1.7038   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -1.7172   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -1.9183   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -2.2484    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539    1.0232    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.2999   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -1.3283   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.2484    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 24  2  1  0
 13  4  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 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       3.893   9.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.112   7.201   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      11.945   4.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.145   4.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.610   6.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.945   5.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.611   6.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.278   5.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.278   4.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.519   7.827   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       5.926   8.454   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.611   3.635   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.944   3.635   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    8   16                                                       
CONECT    5    9   15                                                       
CONECT    6    7   17                                                       
CONECT    7    6   10   23                                                  
CONECT    8    4   15   16                                                  
CONECT    9    5   16   18                                                  
CONECT   10    7   11   19                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   23   24                                                  
CONECT   14    1    2   16   22                                             
CONECT   15    3    5    8   24                                             
CONECT   16    4    8    9   14                                             
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23    7   13                                                       
CONECT   24   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0033645
HETATM    1  C1  UNL     1      -0.810   1.015   2.679  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.411   0.750   1.202  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.807   0.267   1.231  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.618  -0.111   0.265  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.870   0.570   0.299  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.522   0.193  -0.871  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.646   1.125  -1.225  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.111   2.395  -1.400  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.112  -1.171  -0.629  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.273  -1.822  -1.852  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.308  -1.992   0.336  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.960  -1.999   1.587  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.890  -1.618   0.468  1.00  0.00           C  
HETATM   14  O6  UNL     1       1.099  -2.363  -0.408  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.768   1.961   0.418  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.295   1.809   0.297  1.00  0.00           C  
HETATM   17  O7  UNL     1      -2.939   2.056   1.497  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.443   0.357  -0.050  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.816  -0.157  -0.227  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.508   0.610  -1.365  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.905  -1.608  -0.568  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.651   0.086   0.879  1.00  0.00           O  
HETATM   23  C15 UNL     1      -1.395  -0.331  -0.850  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.349  -0.305   0.637  1.00  0.00           C  
HETATM   25  H1  UNL     1      -0.859   2.101   2.788  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.806   0.597   2.897  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.025   0.591   3.311  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.324  -0.049  -0.785  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.818   0.113  -1.726  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.411   1.116  -0.414  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.154   0.752  -2.134  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.508   2.564  -0.631  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.132  -1.016  -0.217  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.673  -2.715  -1.627  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.372  -3.055  -0.020  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.445  -2.574   2.181  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.555  -1.938   1.499  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.049  -1.888  -1.273  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.602   2.921   0.950  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.408   2.042  -0.594  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.692   2.486  -0.468  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.135   3.001   1.656  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.054   0.368  -2.340  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.575   0.302  -1.416  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.418   1.704  -1.223  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.677  -1.717  -1.668  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.967  -1.918  -0.466  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.239  -2.248   0.036  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.954   1.023   0.915  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.844   0.300  -1.528  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.642  -1.328  -1.265  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.470  -1.248   1.213  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   15   24
CONECT    3    4
CONECT    4    5   13   28
CONECT    5    6
CONECT    6    7    9   29
CONECT    7    8   30   31
CONECT    8   32
CONECT    9   10   11   33
CONECT   10   34
CONECT   11   12   13   35
CONECT   12   36
CONECT   13   14   37
CONECT   14   38
CONECT   15   16   39   40
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   23   24
CONECT   19   20   21   22
CONECT   20   43   44   45
CONECT   21   46   47   48
CONECT   22   49
CONECT   23   24   50   51
CONECT   24   52
END

HMDB0033645
     RDKit          3D
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.8097    1.0145    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    0.7503    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.2673    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.1107    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.5700    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.1929   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.1249   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    2.3954   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -1.1710   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -1.8220   -1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -1.9915    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.9989    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.6180    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -2.3626   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    1.9607    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.8090    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    2.0556    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.3568   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -0.1568   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    0.6095   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.6080   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    0.0856    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.3308   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.3052    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    2.1007    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.5969    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.5906    3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.0491   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.1126   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    1.1156   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    0.7525   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.5642   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.0156   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -2.7152   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -3.0553   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.5738    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.9381    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.8881   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.9206    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    2.0420   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    2.4857   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    3.0007    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.3678   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.3016   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    1.7038   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -1.7172   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -1.9183   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -2.2484    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539    1.0232    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.2999   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -1.3283   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.2484    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 24  2  1  0
 13  4  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₈

Average Molecular Weight

348.3887

Monoisotopic Molecular Weight

348.178417872

IUPAC Name

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

Traditional Name

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

CAS Registry Number

240495-80-1

SMILES

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

InChI Identifier

InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3

InChI Key

XCEFCWBOZHJCAP-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
Glycosyl compound
O-glycosyl compound
Thujane monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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: HMDB0033645)

Source

Endogenous

Endogenous (HMDB: HMDB0033645)

Plant

Plant (HMDB: HMDB0033645)

Animal

Animal (HMDB: HMDB0033645)

Exogenous

Food

Food (HMDB: HMDB0033645)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0033645)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033645)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033645)

Lipid metabolism pathway (HMDB: HMDB0033645)

Cellular process

Cell signaling (HMDB: HMDB0033645)

Biochemical process

Lipid transport (HMDB: HMDB0033645)

Role

Biological role

Energy source (HMDB: HMDB0033645)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033645)

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	29.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.12 m³·mol⁻¹	ChemAxon
Polarizability	35.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	181.128	31661259
DarkChem	[M-H]-	175.302	31661259
DeepCCS	[M-2H]-	212.377	30932474
DeepCCS	[M+Na]+	187.603	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	183.3	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.	2.51 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0086 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	215.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1300.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	80.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	301.0 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	346.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	243.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	601.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	102.2 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	872.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	373.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.0 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	169.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside	CC(C)(O)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O	3050.2	Standard polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside	CC(C)(O)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O	2715.5	Standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside	CC(C)(O)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O	2873.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TMS,isomer #1	CC1(OC2OC(CO)C(O)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2833.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TMS,isomer #2	CC1(OC2OC(CO)C(O)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2767.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TMS,isomer #3	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC(O)C2(C(C)(C)O)CC12	2777.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TMS,isomer #4	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O)CC12	2768.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TMS,isomer #5	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O)CC12	2749.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TMS,isomer #6	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2750.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #1	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2777.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #10	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O)CC12	2695.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #11	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O)CC12	2672.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #12	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2683.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #13	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O)CC12	2680.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #14	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2672.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #15	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2692.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #2	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2764.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #3	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2739.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #4	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2753.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #5	CC1(OC2OC(CO)C(O)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2777.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #6	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2688.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #7	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2677.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #8	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2650.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TMS,isomer #9	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2668.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #1	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2686.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #10	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2700.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #11	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2608.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #12	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2583.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #13	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2596.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #14	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2595.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #15	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2606.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #16	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2601.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #17	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O)CC12	2616.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #18	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2596.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #19	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2606.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #2	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2668.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #20	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2637.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #3	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2681.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #4	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2691.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #5	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2683.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #6	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2685.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #7	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2709.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #8	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2687.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TMS,isomer #9	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2690.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #1	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2627.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #10	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2594.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #11	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2521.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #12	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2505.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #13	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2509.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #14	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2529.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #15	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O)CC12	2556.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #2	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2593.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #3	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2620.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #4	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2610.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #5	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2604.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #6	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2601.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #7	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2623.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #8	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2608.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TMS,isomer #9	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2603.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,5TMS,isomer #1	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C)CC12	2579.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,5TMS,isomer #2	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2542.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,5TMS,isomer #3	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2520.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,5TMS,isomer #4	CC1(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2528.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,5TMS,isomer #5	CC1(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2525.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,5TMS,isomer #6	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O)CC12	2473.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,6TMS,isomer #1	CC1(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC(O[Si](C)(C)C)C2(C(C)(C)O[Si](C)(C)C)CC12	2527.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TBDMS,isomer #1	CC1(OC2OC(CO)C(O)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3083.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TBDMS,isomer #2	CC1(OC2OC(CO)C(O)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3008.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TBDMS,isomer #3	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC(O)C2(C(C)(C)O)CC12	3011.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TBDMS,isomer #4	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O)CC12	3024.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TBDMS,isomer #5	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C2(C(C)(C)O)CC12	3006.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,1TBDMS,isomer #6	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3009.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #1	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3223.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #10	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O)CC12	3156.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #11	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C2(C(C)(C)O)CC12	3154.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #12	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3142.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #13	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C2(C(C)(C)O)CC12	3165.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #14	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3160.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #15	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3172.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #2	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3225.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #3	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3213.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #4	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3211.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #5	CC1(OC2OC(CO)C(O)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3233.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #6	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3134.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #7	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3145.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #8	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3126.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,2TBDMS,isomer #9	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3126.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #1	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3362.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #10	CC1(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3365.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #11	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3272.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #12	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3267.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #13	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3253.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #14	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3288.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #15	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3283.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #16	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3286.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #17	CC1(OC2OC(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)C2O)CC(O)C2(C(C)(C)O)CC12	3312.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #18	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3286.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #19	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3292.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #2	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3364.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #20	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3315.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #3	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3343.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #4	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3365.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #5	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3366.0	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #6	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3358.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #7	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3391.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #8	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3361.9	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,3TBDMS,isomer #9	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3379.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #1	CC1(OC2OC(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)C2O)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3536.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #10	CC1(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3535.1	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #11	CC1(OC2OC(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)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3441.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #12	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3428.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #13	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3435.5	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #14	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O)CC12	3458.4	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #15	CC1(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O)CC12	3462.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #2	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3509.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #3	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3516.6	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #4	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3521.3	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #5	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3528.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #6	CC1(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3500.8	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #7	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC(O)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3527.2	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #8	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3538.7	Semi standard non polar	33892256
(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside,4TBDMS,isomer #9	CC1(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3529.2	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 - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9215000000-68d8f4f8c824219727a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00e9-2930048000-caa1382a224732ab18a6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-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 - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 10V, Positive-QTOF	splash10-02u9-0907000000-385fac3efc0d196ed700	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 20V, Positive-QTOF	splash10-014i-0901000000-686e7a7df81993023fd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 40V, Positive-QTOF	splash10-014i-1900000000-adcbc9cac227e627fb47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 10V, Negative-QTOF	splash10-00kb-1829000000-c80244f0026294885862	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 20V, Negative-QTOF	splash10-0170-0911000000-a2880452ce3103bf5c48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 40V, Negative-QTOF	splash10-00p0-3900000000-f243db2f95a39d48106a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 10V, Negative-QTOF	splash10-0002-0009000000-033ac04617bd03e88fac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 20V, Negative-QTOF	splash10-0002-5519000000-30831c31049e0d35db4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 40V, Negative-QTOF	splash10-0a4i-9110000000-265470320867845de48e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 10V, Positive-QTOF	splash10-0w30-0709000000-dd5aef3574c55b251ce1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 20V, Positive-QTOF	splash10-0w2a-5901000000-8e69b271d7e9a58007d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside 40V, Positive-QTOF	splash10-0006-9100000000-aafd5e4801d426107962	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)	2021-09-25	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

FDB011745

KNApSAcK ID

Not Available

Chemspider ID

74886400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85282611

PDB ID

Not Available

ChEBI ID

168435

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)-2,4,7-Thujanetriol 4-glucoside (HMDB0033645)

MOL for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

3D MOL for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

3D SDF for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

3D-SDF for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

PDB for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

3D PDB for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

SMILES for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

INCHI for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

Structure for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

3D Structure for HMDB0033645 ((1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra