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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:58:52 UTC

Update Date

2021-09-26 22:57:43 UTC

HMDB ID

HMDB0247827

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Loganoside

Description

Loganoside, also known as 7-deoxyloganin, belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review very few articles have been published on Loganoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Loganoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Loganoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161519092D          

 27 29  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END

HMDB0254153
     RDKit          3D
Loganine
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1950    3.5659    3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    3.1310    2.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.7757    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.9905    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.2889    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    2.1895    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.7007   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.4314    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.1411   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.1678   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.1606   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    1.1895   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    1.6367    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    1.6062    0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.0966   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -0.0158   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -1.1923   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -2.4447   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.1977   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.5463   -2.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.6247    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.1489    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -0.6682   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.9714   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -2.5370   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -1.5456   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -2.8097   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    3.0050    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    3.2548    4.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    4.6405    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    3.2503    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.5925    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.4040    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.9723   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    2.6769    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.9844    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    2.3946   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.3184   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -0.6295   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -0.9957    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -2.6601   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.9038   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -2.5273   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -1.2960    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.6543    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.0175   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370   -0.8814    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.7140    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -2.2827   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -1.0387   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -2.9052   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -2.7954    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -3.7318   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22  5  1  0
 19 10  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END


  Mrv1533004161519092D          

 27 29  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247827

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(O)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3

> <INCHI_KEY>
AMBQHHVBBHTQBF-UHFFFAOYSA-N

> <FORMULA>
C17H26O10

> <MOLECULAR_WEIGHT>
390.385

> <EXACT_MASS>
390.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85977338188191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-1.8371454643333336

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191381843920968

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206190359688502

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8340463100910975

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
87.47439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254153
     RDKit          3D
Loganine
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1950    3.5659    3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    3.1310    2.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.7757    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.9905    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.2889    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    2.1895    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.7007   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.4314    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.1411   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.1678   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.1606   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    1.1895   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    1.6367    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    1.6062    0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.0966   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -0.0158   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -1.1923   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -2.4447   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.1977   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.5463   -2.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.6247    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.1489    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -0.6682   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.9714   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -2.5370   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -1.5456   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -2.8097   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    3.0050    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    3.2548    4.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    4.6405    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    3.2503    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.5925    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.4040    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.9723   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    2.6769    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.9844    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    2.3946   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.3184   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -0.6295   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -0.9957    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -2.6601   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.9038   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -2.5273   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -1.2960    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.6543    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.0175   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370   -0.8814    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.7140    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -2.2827   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -1.0387   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -2.9052   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -2.7954    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -3.7318   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22  5  1  0
 19 10  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    5   21                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0247827
HETATM    1  C1  UNL     1      -6.044   2.955   2.595  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.717   2.682   2.186  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.458   1.627   1.319  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.476   0.954   0.938  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.134   1.285   0.856  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.089   1.967   1.239  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.841   1.621   0.784  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.483   0.328   0.341  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.435  -0.151   1.304  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.711  -0.285   0.788  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.185  -1.563   0.785  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.463  -1.745   0.376  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.473  -1.726  -1.156  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.761  -1.900  -1.658  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.493  -0.787   0.843  1.00  0.00           C  
HETATM   16  O7  UNL     1       5.695  -0.883   0.144  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.005   0.621   0.732  1.00  0.00           C  
HETATM   18  O8  UNL     1       3.970   1.122  -0.560  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.669   0.701   1.436  1.00  0.00           C  
HETATM   20  O9  UNL     1       2.893   0.247   2.750  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.645  -0.581   0.152  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.950   0.155  -0.060  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.899   0.548  -1.512  1.00  0.00           C  
HETATM   24  C15 UNL     1      -1.811  -0.309  -2.163  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.349  -0.817  -3.352  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.586  -1.378  -1.150  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.338  -2.170  -1.310  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.144   2.973   3.713  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.387   3.917   2.161  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.759   2.160   2.258  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.196   2.817   1.923  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.060   0.474  -0.612  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.655   0.039  -0.294  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.833  -2.797   0.613  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.773  -2.504  -1.551  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.090  -0.770  -1.562  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.890  -1.378  -2.506  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.679  -0.990   1.927  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.380  -0.438   0.709  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.729   1.298   1.281  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.102   2.086  -0.615  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.260   1.715   1.475  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.852  -0.741   2.810  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.792  -1.316   0.964  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.767  -0.572   0.111  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.670   1.624  -1.576  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.901   0.318  -1.972  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.927   0.296  -2.401  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.120  -1.393  -3.070  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.454  -2.064  -1.156  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.560  -3.029  -1.975  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.103  -2.624  -0.305  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.545  -1.616  -1.623  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   22
CONECT    6    7   31
CONECT    7    8
CONECT    8    9   21   32
CONECT    9   10
CONECT   10   11   19   33
CONECT   11   12
CONECT   12   13   15   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   17   38
CONECT   16   39
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   42
CONECT   20   43
CONECT   21   22   26   44
CONECT   22   23   45
CONECT   23   24   46   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   51   52   53
END

HMDB0254153
     RDKit          3D
Loganine
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.1950    3.5659    3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    3.1310    2.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.7757    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.9905    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.2889    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    2.1895    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.7007   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.4314    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.1411   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.1678   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.1606   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    1.1895   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    1.6367    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    1.6062    0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.0966   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -0.0158   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -1.1923   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -2.4447   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.1977   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.5463   -2.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.6247    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.1489    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -0.6682   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.9714   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -2.5370   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240   -1.5456   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -2.8097   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    3.0050    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    3.2548    4.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    4.6405    3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    3.2503    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.5925    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.4040    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.9723   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    2.6769    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.9844    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    2.3946   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.3184   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -0.6295   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -0.9957    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -2.6601   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -1.9038   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -2.5273   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -1.2960    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.6543    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.0175   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370   -0.8814    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.7140    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -2.2827   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -1.0387   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082   -2.9052   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -2.7954    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -3.7318   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22  5  1  0
 19 10  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Deoxyloganin	MeSH
Loganin	MeSH
Methyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator, HMDB

Chemical Formula

C₁₇H₂₆O₁₀

Average Molecular Weight

390.385

Monoisotopic Molecular Weight

390.152597037

IUPAC Name

methyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

methyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(O)CC12

InChI Identifier

InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3

InChI Key

AMBQHHVBBHTQBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a small molecule (LOGANIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-1.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.47 m³·mol⁻¹	ChemAxon
Polarizability	38.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	218.422	30932474
DeepCCS	[M+Na]+	193.739	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	192.5	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Loganoside,1TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C1CC(O)C2C	3111.7	Semi standard non polar	33892256
Loganoside,1TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C1CC(O)C2C	2960.2	Standard non polar	33892256
Loganoside,1TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C1CC(O)C2C	4921.4	Standard polar	33892256
Loganoside,1TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O)C2C	3084.9	Semi standard non polar	33892256
Loganoside,1TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O)C2C	2919.1	Standard non polar	33892256
Loganoside,1TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O)C2C	4830.5	Standard polar	33892256
Loganoside,1TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	3076.1	Semi standard non polar	33892256
Loganoside,1TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	2929.1	Standard non polar	33892256
Loganoside,1TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	4846.7	Standard polar	33892256
Loganoside,1TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	3095.6	Semi standard non polar	33892256
Loganoside,1TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	2924.1	Standard non polar	33892256
Loganoside,1TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	4857.7	Standard polar	33892256
Loganoside,1TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	3104.8	Semi standard non polar	33892256
Loganoside,1TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	2935.4	Standard non polar	33892256
Loganoside,1TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	4781.9	Standard polar	33892256
Loganoside,2TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O)C2C	3062.3	Semi standard non polar	33892256
Loganoside,2TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O)C2C	3015.5	Standard non polar	33892256
Loganoside,2TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O)C2C	4431.1	Standard polar	33892256
Loganoside,2TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3088.1	Semi standard non polar	33892256
Loganoside,2TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	2994.5	Standard non polar	33892256
Loganoside,2TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	4315.9	Standard polar	33892256
Loganoside,2TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	3042.9	Semi standard non polar	33892256
Loganoside,2TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	3031.8	Standard non polar	33892256
Loganoside,2TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	4464.7	Standard polar	33892256
Loganoside,2TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	3064.4	Semi standard non polar	33892256
Loganoside,2TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	3015.5	Standard non polar	33892256
Loganoside,2TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	4454.6	Standard polar	33892256
Loganoside,2TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	3077.2	Semi standard non polar	33892256
Loganoside,2TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	3022.1	Standard non polar	33892256
Loganoside,2TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	4352.8	Standard polar	33892256
Loganoside,2TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	3072.4	Semi standard non polar	33892256
Loganoside,2TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	2995.7	Standard non polar	33892256
Loganoside,2TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	4346.7	Standard polar	33892256
Loganoside,2TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	3055.9	Semi standard non polar	33892256
Loganoside,2TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	2999.7	Standard non polar	33892256
Loganoside,2TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	4404.1	Standard polar	33892256
Loganoside,2TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	3090.2	Semi standard non polar	33892256
Loganoside,2TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	2984.9	Standard non polar	33892256
Loganoside,2TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	4290.7	Standard polar	33892256
Loganoside,2TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	3061.6	Semi standard non polar	33892256
Loganoside,2TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	2998.4	Standard non polar	33892256
Loganoside,2TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	4375.0	Standard polar	33892256
Loganoside,2TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3090.1	Semi standard non polar	33892256
Loganoside,2TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3005.2	Standard non polar	33892256
Loganoside,2TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	4330.0	Standard polar	33892256
Loganoside,3TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	2977.7	Semi standard non polar	33892256
Loganoside,3TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	3056.9	Standard non polar	33892256
Loganoside,3TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O)C2C	4047.9	Standard polar	33892256
Loganoside,3TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	2998.2	Semi standard non polar	33892256
Loganoside,3TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3026.4	Standard non polar	33892256
Loganoside,3TMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3957.2	Standard polar	33892256
Loganoside,3TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	2972.5	Semi standard non polar	33892256
Loganoside,3TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	3081.5	Standard non polar	33892256
Loganoside,3TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O)C2C	4095.4	Standard polar	33892256
Loganoside,3TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	3003.6	Semi standard non polar	33892256
Loganoside,3TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	3038.6	Standard non polar	33892256
Loganoside,3TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C)C2C	3978.3	Standard polar	33892256
Loganoside,3TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	2954.9	Semi standard non polar	33892256
Loganoside,3TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	3057.8	Standard non polar	33892256
Loganoside,3TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	4074.6	Standard polar	33892256
Loganoside,3TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	2983.0	Semi standard non polar	33892256
Loganoside,3TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3065.2	Standard non polar	33892256
Loganoside,3TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	4023.2	Standard polar	33892256
Loganoside,3TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	2986.4	Semi standard non polar	33892256
Loganoside,3TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3049.5	Standard non polar	33892256
Loganoside,3TMS,isomer #6	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	4000.8	Standard polar	33892256
Loganoside,3TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	3006.8	Semi standard non polar	33892256
Loganoside,3TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	3018.1	Standard non polar	33892256
Loganoside,3TMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	3983.6	Standard polar	33892256
Loganoside,3TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3013.6	Semi standard non polar	33892256
Loganoside,3TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3022.7	Standard non polar	33892256
Loganoside,3TMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3930.7	Standard polar	33892256
Loganoside,3TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3013.1	Semi standard non polar	33892256
Loganoside,3TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3041.0	Standard non polar	33892256
Loganoside,3TMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3979.5	Standard polar	33892256
Loganoside,4TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	2893.8	Semi standard non polar	33892256
Loganoside,4TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	3054.8	Standard non polar	33892256
Loganoside,4TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O)C2C	3721.9	Standard polar	33892256
Loganoside,4TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	2910.7	Semi standard non polar	33892256
Loganoside,4TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3050.7	Standard non polar	33892256
Loganoside,4TMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1CC(O[Si](C)(C)C)C2C	3677.2	Standard polar	33892256
Loganoside,4TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	2898.0	Semi standard non polar	33892256
Loganoside,4TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3083.9	Standard non polar	33892256
Loganoside,4TMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3720.8	Standard polar	33892256
Loganoside,4TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	2884.0	Semi standard non polar	33892256
Loganoside,4TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3057.0	Standard non polar	33892256
Loganoside,4TMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3698.0	Standard polar	33892256
Loganoside,4TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	2895.1	Semi standard non polar	33892256
Loganoside,4TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3016.8	Standard non polar	33892256
Loganoside,4TMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3618.3	Standard polar	33892256
Loganoside,5TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	2825.3	Semi standard non polar	33892256
Loganoside,5TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3053.6	Standard non polar	33892256
Loganoside,5TMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1CC(O[Si](C)(C)C)C2C	3372.5	Standard polar	33892256
Loganoside,1TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C1CC(O)C2C	3309.7	Semi standard non polar	33892256
Loganoside,1TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C1CC(O)C2C	3223.2	Standard non polar	33892256
Loganoside,1TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C1CC(O)C2C	4908.8	Standard polar	33892256
Loganoside,1TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O)C2C	3328.3	Semi standard non polar	33892256
Loganoside,1TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O)C2C	3173.5	Standard non polar	33892256
Loganoside,1TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O)C2C	4822.9	Standard polar	33892256
Loganoside,1TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	3316.9	Semi standard non polar	33892256
Loganoside,1TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	3185.3	Standard non polar	33892256
Loganoside,1TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	4836.0	Standard polar	33892256
Loganoside,1TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3328.9	Semi standard non polar	33892256
Loganoside,1TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3184.1	Standard non polar	33892256
Loganoside,1TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	4846.5	Standard polar	33892256
Loganoside,1TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3357.4	Semi standard non polar	33892256
Loganoside,1TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3178.6	Standard non polar	33892256
Loganoside,1TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4772.3	Standard polar	33892256
Loganoside,2TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O)C2C	3461.3	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O)C2C	3475.3	Standard non polar	33892256
Loganoside,2TBDMS,isomer #1	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O)C2C	4474.6	Standard polar	33892256
Loganoside,2TBDMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3527.8	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3437.4	Standard non polar	33892256
Loganoside,2TBDMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4376.9	Standard polar	33892256
Loganoside,2TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	3457.0	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	3493.1	Standard non polar	33892256
Loganoside,2TBDMS,isomer #2	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	4494.8	Standard polar	33892256
Loganoside,2TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3462.1	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3479.6	Standard non polar	33892256
Loganoside,2TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	4493.6	Standard polar	33892256
Loganoside,2TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3491.6	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3483.0	Standard non polar	33892256
Loganoside,2TBDMS,isomer #4	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4406.0	Standard polar	33892256
Loganoside,2TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	3490.0	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	3435.3	Standard non polar	33892256
Loganoside,2TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O)C2C	4408.3	Standard polar	33892256
Loganoside,2TBDMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3480.1	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3447.3	Standard non polar	33892256
Loganoside,2TBDMS,isomer #6	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	4451.8	Standard polar	33892256
Loganoside,2TBDMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3538.6	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3426.2	Standard non polar	33892256
Loganoside,2TBDMS,isomer #7	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4354.0	Standard polar	33892256
Loganoside,2TBDMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3485.7	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	3444.4	Standard non polar	33892256
Loganoside,2TBDMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2C	4432.3	Standard polar	33892256
Loganoside,2TBDMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3544.1	Semi standard non polar	33892256
Loganoside,2TBDMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3440.1	Standard non polar	33892256
Loganoside,2TBDMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4378.5	Standard polar	33892256
Loganoside,3TBDMS,isomer #1	COC(=O)C1=COC(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)C2C1CC(O)C2C	3635.2	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #1	COC(=O)C1=COC(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)C2C1CC(O)C2C	3654.4	Standard non polar	33892256
Loganoside,3TBDMS,isomer #1	COC(=O)C1=COC(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)C2C1CC(O)C2C	4192.8	Standard polar	33892256
Loganoside,3TBDMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3684.6	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3617.6	Standard non polar	33892256
Loganoside,3TBDMS,isomer #10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4104.8	Standard polar	33892256
Loganoside,3TBDMS,isomer #2	COC(=O)C1=COC(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)C2C1CC(O)C2C	3620.9	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #2	COC(=O)C1=COC(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)C2C1CC(O)C2C	3694.6	Standard non polar	33892256
Loganoside,3TBDMS,isomer #2	COC(=O)C1=COC(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)C2C1CC(O)C2C	4231.9	Standard polar	33892256
Loganoside,3TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3671.0	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3654.1	Standard non polar	33892256
Loganoside,3TBDMS,isomer #3	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4133.1	Standard polar	33892256
Loganoside,3TBDMS,isomer #4	COC(=O)C1=COC(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)C2C1CC(O)C2C	3625.4	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #4	COC(=O)C1=COC(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)C2C1CC(O)C2C	3662.4	Standard non polar	33892256
Loganoside,3TBDMS,isomer #4	COC(=O)C1=COC(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)C2C1CC(O)C2C	4211.3	Standard polar	33892256
Loganoside,3TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3674.5	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3663.4	Standard non polar	33892256
Loganoside,3TBDMS,isomer #5	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4156.8	Standard polar	33892256
Loganoside,3TBDMS,isomer #6	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3664.2	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #6	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3663.6	Standard non polar	33892256
Loganoside,3TBDMS,isomer #6	COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4150.9	Standard polar	33892256
Loganoside,3TBDMS,isomer #7	COC(=O)C1=COC(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)C2C1CC(O)C2C	3635.6	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #7	COC(=O)C1=COC(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)C2C1CC(O)C2C	3608.0	Standard non polar	33892256
Loganoside,3TBDMS,isomer #7	COC(=O)C1=COC(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)C2C1CC(O)C2C	4143.0	Standard polar	33892256
Loganoside,3TBDMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3693.7	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3605.5	Standard non polar	33892256
Loganoside,3TBDMS,isomer #8	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4083.0	Standard polar	33892256
Loganoside,3TBDMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3684.7	Semi standard non polar	33892256
Loganoside,3TBDMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3636.4	Standard non polar	33892256
Loganoside,3TBDMS,isomer #9	COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	4126.7	Standard polar	33892256
Loganoside,4TBDMS,isomer #1	COC(=O)C1=COC(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)C2C1CC(O)C2C	3803.9	Semi standard non polar	33892256
Loganoside,4TBDMS,isomer #1	COC(=O)C1=COC(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)C2C1CC(O)C2C	3772.9	Standard non polar	33892256
Loganoside,4TBDMS,isomer #1	COC(=O)C1=COC(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)C2C1CC(O)C2C	3945.7	Standard polar	33892256
Loganoside,4TBDMS,isomer #2	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3837.6	Semi standard non polar	33892256
Loganoside,4TBDMS,isomer #2	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3770.9	Standard non polar	33892256
Loganoside,4TBDMS,isomer #2	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3896.4	Standard polar	33892256
Loganoside,4TBDMS,isomer #3	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3832.2	Semi standard non polar	33892256
Loganoside,4TBDMS,isomer #3	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3812.6	Standard non polar	33892256
Loganoside,4TBDMS,isomer #3	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3937.2	Standard polar	33892256
Loganoside,4TBDMS,isomer #4	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3835.3	Semi standard non polar	33892256
Loganoside,4TBDMS,isomer #4	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3780.4	Standard non polar	33892256
Loganoside,4TBDMS,isomer #4	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3915.9	Standard polar	33892256
Loganoside,4TBDMS,isomer #5	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3824.0	Semi standard non polar	33892256
Loganoside,4TBDMS,isomer #5	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3727.3	Standard non polar	33892256
Loganoside,4TBDMS,isomer #5	COC(=O)C1=COC(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)C2C1CC(O[Si](C)(C)C(C)(C)C)C2C	3849.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Loganoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-7329000000-2a500530acd18e6c6e09	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loganoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loganoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Loganoside 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loganoside 6V, Positive-QTOF	splash10-014i-9000000000-83d53b614a5a50df7fb9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loganoside 6V, Positive-QTOF	splash10-016r-9700000000-4961c36554dd43680aa5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Loganoside 6V, Positive-QTOF	splash10-0fb9-0900000000-93cceca9ac3b9b19beff	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 10V, Positive-QTOF	splash10-03fr-0798000000-8b74ff42d6de49890992	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 20V, Positive-QTOF	splash10-03di-0952000000-d67eef15e327ef5d544e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 40V, Positive-QTOF	splash10-0002-5921000000-8c312f258ce073cae276	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 10V, Negative-QTOF	splash10-0550-1489000000-9132f30b3107065f0b37	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 20V, Negative-QTOF	splash10-0c29-3984000000-27632ddb2583cc345656	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 40V, Negative-QTOF	splash10-0006-6910000000-c83bdf61027d7358ee00	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 10V, Positive-QTOF	splash10-0006-0259000000-34fb7ef2016e976b5249	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 20V, Positive-QTOF	splash10-01ox-0940000000-3f8f78c67214012aa246	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 40V, Positive-QTOF	splash10-07fr-9652000000-68cec3232b7ec098a998	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 10V, Negative-QTOF	splash10-000i-0449000000-1094c727b12ab81624aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 20V, Negative-QTOF	splash10-052r-3669000000-3d5b1aa0b7d65bc62886	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Loganoside 40V, Negative-QTOF	splash10-052f-9222000000-f7f01df0618ac97c8ca4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00037800

Chemspider ID

522957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Loganin

METLIN ID

Not Available

PubChem Compound

601562

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Loganoside (HMDB0247827)

MOL for HMDB0247827 (Loganoside)

3D MOL for HMDB0247827 (Loganoside)

3D SDF for HMDB0247827 (Loganoside)

3D-SDF for HMDB0247827 (Loganoside)

PDB for HMDB0247827 (Loganoside)

3D PDB for HMDB0247827 (Loganoside)

SMILES for HMDB0247827 (Loganoside)

INCHI for HMDB0247827 (Loganoside)

Structure for HMDB0247827 (Loganoside)

3D Structure for HMDB0247827 (Loganoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra