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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:46 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040824

Secondary Accession Numbers

HMDB40824

Metabolite Identification

Common Name

Tsangane L 3-glucoside

Description

Tsangane L 3-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 Tsangane L 3-glucoside.

Structure

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

  Mrv0541 05061312092D          

 26 27  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0040824
     RDKit          3D
Tsangane L 3-glucoside
 60 61  0  0  0  0  0  0  0  0999 V2000
   -2.0370   -0.0174   -2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.4694   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.1746   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.5896   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.1297    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    0.8577   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928    0.2895    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    1.2334   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.5510    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.7424    1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -1.3261    2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.3895    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -0.8363   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.1907   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -0.1503    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    0.0180   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.8024   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    1.0107   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.2079   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.2302    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.2795    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -0.5435    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -1.9000    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -0.2748    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.8974    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -1.2238   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -0.3973   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.0863   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -0.4103   -3.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.9906   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    1.5437    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.5034    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.9983   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    1.7409    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8053    1.1504    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -0.2908    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.2999   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4151    0.8538   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.5682    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.1633    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.4436    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -2.1201    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.6966    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.9017    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -1.3101    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -2.4387    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.2718    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.7975    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    1.8122   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    1.6000   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    1.5938   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9889   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -0.3902   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    0.9893    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.3372    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -2.1267    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.0700    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.7679    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -0.8510   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.3238   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26  2  1  0
 24 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
M  END

  Mrv0541 05061312092D          

 26 27  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040824

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3

> <INCHI_KEY>
UJRMJTIXXKZFGB-UHFFFAOYSA-N

> <FORMULA>
C19H34O7

> <MOLECULAR_WEIGHT>
374.4691

> <EXACT_MASS>
374.230453442

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08669773171094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.09075865833333319

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200089794861164

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210560688441927

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6092414282361749

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
95.94259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040824
     RDKit          3D
Tsangane L 3-glucoside
 60 61  0  0  0  0  0  0  0  0999 V2000
   -2.0370   -0.0174   -2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.4694   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.1746   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.5896   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.1297    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    0.8577   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928    0.2895    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    1.2334   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.5510    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.7424    1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -1.3261    2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.3895    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -0.8363   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.1907   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -0.1503    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    0.0180   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.8024   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    1.0107   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.2079   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.2302    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.2795    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -0.5435    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -1.9000    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -0.2748    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.8974    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -1.2238   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -0.3973   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.0863   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -0.4103   -3.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.9906   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    1.5437    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.5034    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.9983   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    1.7409    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8053    1.1504    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -0.2908    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.2999   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4151    0.8538   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.5682    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.1633    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.4436    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -2.1201    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.6966    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.9017    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -1.3101    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -2.4387    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.2718    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.7975    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    1.8122   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    1.6000   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    1.5938   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9889   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -0.3902   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    0.9893    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.3372    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -2.1267    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.0700    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.7679    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -0.8510   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.3238   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26  2  1  0
 24 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011   8.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7   10   12                                                       
CONECT    8   12   19                                                       
CONECT    9   14   20                                                       
CONECT   10    1    7   13                                                  
CONECT   11    2    5   21                                                  
CONECT   12    7    8   25                                                  
CONECT   13    6   10   19                                                  
CONECT   14    9   15   26                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   25   26                                                  
CONECT   19    3    4    8   13                                             
CONECT   20    9                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   12   18                                                       
CONECT   26   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0040824
HETATM    1  C1  UNL     1      -2.037  -0.017  -2.615  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.459  -0.469  -1.285  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.102  -0.175  -0.148  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.353   0.590  -0.321  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.622  -0.130   0.043  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.752   0.858  -0.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.093   0.290   0.064  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.633   1.233  -1.565  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.566  -0.551   1.172  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.225   0.742   1.924  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.506  -1.326   2.057  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.302  -1.390   1.079  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.541  -0.836  -0.022  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.847  -1.191  -0.012  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.755  -0.150   0.097  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.524   0.018  -1.025  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.638   0.802  -0.895  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.257   1.011  -2.261  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.629  -0.208  -2.840  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.653   0.230   0.067  1.00  0.00           C  
HETATM   21  O5  UNL     1       6.393   1.279   0.605  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.015  -0.543   1.181  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.188  -1.900   0.913  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.550  -0.275   1.341  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.418   0.897   2.126  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.181  -1.224  -1.315  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.071  -0.397  -2.754  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.002   1.086  -2.715  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.400  -0.410  -3.419  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.499   0.991  -1.357  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.256   1.544   0.293  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.688  -0.503   1.057  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.810  -0.998  -0.637  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.592   1.741   0.412  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.805   1.150   0.185  1.00  0.00           H  
HETATM   36  H10 UNL     1      -7.131  -0.291   0.991  1.00  0.00           H  
HETATM   37  H11 UNL     1      -7.478  -0.300  -0.820  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.415   0.854  -2.059  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.468   0.568   2.686  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.182   1.163   2.294  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.861   1.444   1.117  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.061  -2.120   1.532  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.117  -0.697   2.736  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.841  -1.902   2.784  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.197  -1.310   2.074  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.672  -2.439   0.886  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.461   0.272   0.051  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.141   0.798   0.162  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.296   1.812  -0.551  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.591   1.600  -2.924  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.216   1.594  -2.176  1.00  0.00           H  
HETATM   52  H26 UNL     1       5.206  -0.989  -2.426  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.356  -0.390  -0.522  1.00  0.00           H  
HETATM   54  H28 UNL     1       7.033   0.989   1.298  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.538  -0.337   2.135  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.623  -2.127   0.123  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.081  -1.070   1.977  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.935   0.768   2.968  1.00  0.00           H  
HETATM   59  H33 UNL     1       0.441  -0.851  -2.154  1.00  0.00           H  
HETATM   60  H34 UNL     1      -0.345  -2.324  -1.364  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4    9
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    8   34
CONECT    7   35   36   37
CONECT    8   38
CONECT    9   10   11   12
CONECT   10   39   40   41
CONECT   11   42   43   44
CONECT   12   13   45   46
CONECT   13   14   26   47
CONECT   14   15
CONECT   15   16   24   48
CONECT   16   17
CONECT   17   18   20   49
CONECT   18   19   50   51
CONECT   19   52
CONECT   20   21   22   53
CONECT   21   54
CONECT   22   23   24   55
CONECT   23   56
CONECT   24   25   57
CONECT   25   58
CONECT   26   59   60
END

HMDB0040824
     RDKit          3D
Tsangane L 3-glucoside
 60 61  0  0  0  0  0  0  0  0999 V2000
   -2.0370   -0.0174   -2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.4694   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.1746   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    0.5896   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.1297    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515    0.8577   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928    0.2895    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    1.2334   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.5510    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.7424    1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -1.3261    2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.3895    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -0.8363   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.1907   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -0.1503    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    0.0180   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.8024   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    1.0107   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.2079   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.2302    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.2795    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -0.5435    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -1.9000    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -0.2748    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.8974    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -1.2238   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -0.3973   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.0863   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -0.4103   -3.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.9906   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    1.5437    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.5034    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.9983   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918    1.7409    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8053    1.1504    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -0.2908    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.2999   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4151    0.8538   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.5682    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.1633    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.4436    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -2.1201    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.6966    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.9017    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -1.3101    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -2.4387    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.2718    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.7975    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    1.8122   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    1.6000   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    1.5938   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9889   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -0.3902   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    0.9893    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.3372    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -2.1267    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.0700    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.7679    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -0.8510   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.3238   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26  2  1  0
 24 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
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 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₄O₇

Average Molecular Weight

374.4691

Monoisotopic Molecular Weight

374.230453442

IUPAC Name

2-{[4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

143775-68-2

SMILES

CC(O)CCC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3

InChI Key

UJRMJTIXXKZFGB-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
Sesquiterpenoid
Megastigmane sesquiterpenoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040824)

Source

Endogenous

Endogenous (HMDB: HMDB0040824)

Animal

Animal (HMDB: HMDB0040824)

Exogenous

Food

Food (HMDB: HMDB0040824)

Exogenous (HMDB: HMDB0040824)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040824)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040824)

Lipid metabolism pathway (HMDB: HMDB0040824)

Cellular process

Cell signaling (HMDB: HMDB0040824)

Biochemical process

Lipid transport (HMDB: HMDB0040824)

Role

Biological role

Energy source (HMDB: HMDB0040824)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040824)

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	2.41 g/L	ALOGPS
logP	0.04	ALOGPS
logP	0.091	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.6	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	6	ChemAxon
Refractivity	95.94 m³·mol⁻¹	ChemAxon
Polarizability	41.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.609	31661259
DarkChem	[M-H]-	184.027	31661259
DeepCCS	[M+H]+	191.182	30932474
DeepCCS	[M-H]-	188.664	30932474
DeepCCS	[M-2H]-	223.125	30932474
DeepCCS	[M+Na]+	198.679	30932474
AllCCS	[M+H]+	195.1	32859911
AllCCS	[M+H-H2O]+	192.7	32859911
AllCCS	[M+NH4]+	197.4	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	192.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tsangane L 3-glucoside	CC(O)CCC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O	3182.1	Standard polar	33892256
Tsangane L 3-glucoside	CC(O)CCC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2801.7	Standard non polar	33892256
Tsangane L 3-glucoside	CC(O)CCC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O	2952.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tsangane L 3-glucoside,1TMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)C1	2901.1	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TMS,isomer #2	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2859.6	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TMS,isomer #3	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2843.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TMS,isomer #4	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2822.6	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TMS,isomer #5	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2822.6	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1	2868.9	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #10	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2796.1	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #2	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1	2859.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #3	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1	2845.5	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #4	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1	2832.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #5	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2826.3	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #6	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2818.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #7	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2808.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #8	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2806.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TMS,isomer #9	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2806.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1	2832.6	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #10	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2781.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #2	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1	2834.9	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #3	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1	2810.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #4	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2828.5	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #5	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2823.8	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #6	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2805.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #7	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2800.1	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #8	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2787.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TMS,isomer #9	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2776.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1	2787.5	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TMS,isomer #2	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1	2777.9	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TMS,isomer #3	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2762.8	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TMS,isomer #4	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2753.1	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TMS,isomer #5	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2773.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,5TMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1	2734.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TBDMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)C1	3123.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TBDMS,isomer #2	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3061.6	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TBDMS,isomer #3	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3075.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TBDMS,isomer #4	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3047.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,1TBDMS,isomer #5	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3055.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1	3284.6	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #10	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3247.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #2	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3301.5	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #3	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3283.7	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #4	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3277.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #5	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3255.5	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #6	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3243.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #7	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3241.8	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #8	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3246.6	Semi standard non polar	33892256
Tsangane L 3-glucoside,2TBDMS,isomer #9	CC1=C(CCC(C)O)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3254.5	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1	3475.2	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #10	CC1=C(CCC(C)O)C(C)(C)CC(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)C1	3439.5	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #2	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3471.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #3	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3462.9	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #4	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1	3472.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #5	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1	3478.1	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #6	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1	3467.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #7	CC1=C(CCC(C)O)C(C)(C)CC(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)C1	3457.4	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #8	CC1=C(CCC(C)O)C(C)(C)CC(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)C1	3456.7	Semi standard non polar	33892256
Tsangane L 3-glucoside,3TBDMS,isomer #9	CC1=C(CCC(C)O)C(C)(C)CC(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)C1	3449.9	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TBDMS,isomer #1	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3667.3	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TBDMS,isomer #2	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3673.3	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TBDMS,isomer #3	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3659.9	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TBDMS,isomer #4	CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(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)C1	3662.0	Semi standard non polar	33892256
Tsangane L 3-glucoside,4TBDMS,isomer #5	CC1=C(CCC(C)O)C(C)(C)CC(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)C1	3660.0	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 - Tsangane L 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6529000000-85e9993a540b4477eb0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsangane L 3-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2252049000-b2d132dc1d23fafdc14f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsangane L 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsangane L 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 10V, Positive-QTOF	splash10-054k-0928000000-c1ce4c951854e47924d1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 20V, Positive-QTOF	splash10-0002-0911000000-4e2b5b7bb75d5653ac19	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 40V, Positive-QTOF	splash10-0002-0900000000-9342cebb91792d7d27be	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 10V, Negative-QTOF	splash10-0229-0549000000-a05e024852c093553da9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 20V, Negative-QTOF	splash10-03dl-1962000000-164c7b308ed4bb6e1e5d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 40V, Negative-QTOF	splash10-01ox-5950000000-50d3e38d1cc8fac62a2f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 10V, Positive-QTOF	splash10-056r-0309000000-f1c6b74f78fd13208787	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 20V, Positive-QTOF	splash10-009i-1900000000-ae33cae923c49ba618cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 40V, Positive-QTOF	splash10-00ds-4910000000-b0ca85233b054b669466	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 10V, Negative-QTOF	splash10-00di-0009000000-22c067bfe1fdfde14f62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 20V, Negative-QTOF	splash10-024i-3429000000-5eb2f4ea8760173586f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsangane L 3-glucoside 40V, Negative-QTOF	splash10-0a4l-9342000000-57050284a00f6362dc84	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020641

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

73981648

PDB ID

Not Available

ChEBI ID

169256

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 Tsangane L 3-glucoside (HMDB0040824)

MOL for HMDB0040824 (Tsangane L 3-glucoside)

3D MOL for HMDB0040824 (Tsangane L 3-glucoside)

3D SDF for HMDB0040824 (Tsangane L 3-glucoside)

3D-SDF for HMDB0040824 (Tsangane L 3-glucoside)

PDB for HMDB0040824 (Tsangane L 3-glucoside)

3D PDB for HMDB0040824 (Tsangane L 3-glucoside)

SMILES for HMDB0040824 (Tsangane L 3-glucoside)

INCHI for HMDB0040824 (Tsangane L 3-glucoside)

Structure for HMDB0040824 (Tsangane L 3-glucoside)

3D Structure for HMDB0040824 (Tsangane L 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra