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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:20 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029900

Secondary Accession Numbers

HMDB29900

Metabolite Identification

Common Name

Lucuminoside

Description

Lucuminoside belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Lucuminoside has been detected, but not quantified in, fruits and mamey sapotes (Pouteria sapota). This could make lucuminoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lucuminoside.

Structure

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

  Mrv0541 05061304542D          

 30 32  0  0  0  0            999 V2000
    1.4289    3.3000    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  3  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  0  0  0  0
 27 18  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0029900
     RDKit          3D
Lucuminoside
 55 57  0  0  0  0  0  0  0  0999 V2000
   -2.9126    2.3121    2.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.4143    1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    0.2344    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    0.0606    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.1293    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.8418    0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.3575   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    0.4703   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -0.3168    0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.3298    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.4097    2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.1056    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    1.6869    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    2.1687    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    0.7101    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    1.3882   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -0.2794    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986   -1.4423    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.5640   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -1.2153   -2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.5132   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.9969   -2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -1.8490   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.9401   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    0.5702    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -0.1075   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.2601   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915    1.2819   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    1.9525    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    1.6064    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.6487    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.8081    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.2305   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    0.9503   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.2628    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.3822    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.9892    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    0.5497    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    2.5792    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    2.7455    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    0.1716    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.9178   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.4753   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.7422    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.0721   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.7824   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -3.3561   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.2665   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.1750   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -3.1475   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.9024   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743   -0.2706   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367    1.5722   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3397    2.7517    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    2.1355    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  5  1  0
 30 25  1  0
 17 10  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END

  Mrv0541 05061304542D          

 30 32  0  0  0  0            999 V2000
    1.4289    3.3000    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  3  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  0  0  0  0
 27 18  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029900

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2

> <INCHI_KEY>
YYYCJNDALLBNEG-UHFFFAOYSA-N

> <FORMULA>
C19H25NO10

> <MOLECULAR_WEIGHT>
427.4025

> <EXACT_MASS>
427.147846025

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12005427036402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.957551838

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.460062679952834

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926552573786196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
182.08999999999997

> <JCHEM_REFRACTIVITY>
96.54719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vicianin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029900
     RDKit          3D
Lucuminoside
 55 57  0  0  0  0  0  0  0  0999 V2000
   -2.9126    2.3121    2.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.4143    1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    0.2344    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    0.0606    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.1293    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.8418    0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.3575   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    0.4703   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -0.3168    0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.3298    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.4097    2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.1056    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    1.6869    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    2.1687    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    0.7101    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    1.3882   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -0.2794    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986   -1.4423    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.5640   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -1.2153   -2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.5132   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.9969   -2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -1.8490   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.9401   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    0.5702    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -0.1075   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.2601   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915    1.2819   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    1.9525    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    1.6064    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.6487    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.8081    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.2305   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    0.9503   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.2628    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.3822    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.9892    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    0.5497    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    2.5792    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    2.7455    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    0.1716    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.9178   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.4753   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.7422    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.0721   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.7824   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -3.3561   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.2665   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.1750   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -3.1475   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.9024   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743   -0.2706   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367    1.5722   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3397    2.7517    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    2.1355    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  5  1  0
 30 25  1  0
 17 10  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000  12.320   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   11   20                                                       
CONECT    7   10   27                                                       
CONECT    8   12   28                                                       
CONECT    9    4    5   11                                                  
CONECT   10    7   13   21                                                  
CONECT   11    6    9   29                                                  
CONECT   12    8   14   30                                                  
CONECT   13   10   16   22                                                  
CONECT   14   12   15   23                                                  
CONECT   15   14   17   24                                                  
CONECT   16   13   18   25                                                  
CONECT   17   15   19   26                                                  
CONECT   18   16   27   28                                                  
CONECT   19   17   29   30                                                  
CONECT   20    6                                                            
CONECT   21   10                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27    7   18                                                       
CONECT   28    8   18                                                       
CONECT   29   11   19                                                       
CONECT   30   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0029900
HETATM    1  N1  UNL     1      -2.913   2.312   2.636  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.167   1.414   1.970  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.493   0.234   1.121  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.524   0.061   0.184  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.871  -1.129   0.136  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.546  -0.842   0.502  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.145  -0.358  -0.606  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.315   0.470  -0.209  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.176  -0.317   0.546  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.297   0.330   0.973  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.414   0.410   2.353  1.00  0.00           O  
HETATM   12  C7  UNL     1       4.532   1.106   2.760  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.322   1.687   1.616  1.00  0.00           C  
HETATM   14  O5  UNL     1       6.524   2.169   2.151  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.660   0.710   0.545  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.806   1.388  -0.686  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.550  -0.279   0.382  1.00  0.00           C  
HETATM   18  O7  UNL     1       4.899  -1.442   1.063  1.00  0.00           O  
HETATM   19  C11 UNL     1       0.587  -1.564  -1.397  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.012  -1.215  -2.679  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.574  -2.513  -1.449  1.00  0.00           C  
HETATM   22  O9  UNL     1      -0.653  -2.997  -2.777  1.00  0.00           O  
HETATM   23  C13 UNL     1      -1.919  -1.849  -1.188  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.815  -2.940  -1.094  1.00  0.00           O  
HETATM   25  C14 UNL     1      -4.772   0.570   0.450  1.00  0.00           C  
HETATM   26  C15 UNL     1      -5.221  -0.108  -0.667  1.00  0.00           C  
HETATM   27  C16 UNL     1      -6.417   0.260  -1.231  1.00  0.00           C  
HETATM   28  C17 UNL     1      -7.192   1.282  -0.727  1.00  0.00           C  
HETATM   29  C18 UNL     1      -6.757   1.952   0.370  1.00  0.00           C  
HETATM   30  C19 UNL     1      -5.575   1.606   0.947  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.689  -0.649   1.764  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.267  -1.808   0.914  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.525   0.230  -1.280  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.793   0.950  -1.062  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.935   1.263   0.501  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.250   1.382   0.595  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.161   1.989   3.358  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.194   0.550   3.442  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.814   2.579   1.177  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.015   2.746   1.524  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.614   0.172   0.715  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.410   0.918  -1.289  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.354  -0.475  -0.690  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.094  -1.742   1.581  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.423  -2.072  -0.828  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.811  -1.782  -2.864  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.405  -3.356  -0.745  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.423  -2.266  -3.415  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.210  -1.175  -1.990  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.070  -3.147  -2.045  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.639  -0.902  -1.075  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.774  -0.271  -2.111  1.00  0.00           H  
HETATM   53  H23 UNL     1      -8.137   1.572  -1.174  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.340   2.752   0.783  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.217   2.136   1.826  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   25   31
CONECT    4    5
CONECT    5    6   23   32
CONECT    6    7
CONECT    7    8   19   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   17   36
CONECT   11   12
CONECT   12   13   37   38
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   43
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
CONECT   25   26   26   30
CONECT   26   27   51
CONECT   27   28   28   52
CONECT   28   29   53
CONECT   29   30   30   54
CONECT   30   55
END

HMDB0029900
     RDKit          3D
Lucuminoside
 55 57  0  0  0  0  0  0  0  0999 V2000
   -2.9126    2.3121    2.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.4143    1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    0.2344    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    0.0606    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.1293    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.8418    0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.3575   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    0.4703   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -0.3168    0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.3298    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.4097    2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.1056    2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    1.6869    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    2.1687    2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    0.7101    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    1.3882   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -0.2794    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986   -1.4423    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.5640   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -1.2153   -2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.5132   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.9969   -2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -1.8490   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -2.9401   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    0.5702    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -0.1075   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.2601   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1915    1.2819   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    1.9525    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    1.6064    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.6487    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.8081    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.2305   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    0.9503   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.2628    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.3822    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.9892    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    0.5497    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    2.5792    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147    2.7455    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    0.1716    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.9178   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.4753   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.7422    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.0721   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.7824   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -3.3561   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.2665   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.1750   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -3.1475   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.9024   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743   -0.2706   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367    1.5722   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3397    2.7517    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    2.1355    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  5  1  0
 30 25  1  0
 17 10  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lucumin	HMDB
Lucumine	HMDB
Vicianin	HMDB
6-O-Arabinopyranosylglucopyranoside	MeSH
Mandelonitrile beta-vicianoside	MeSH
6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranoside	MeSH

Chemical Formula

C₁₉H₂₅NO₁₀

Average Molecular Weight

427.4025

Monoisotopic Molecular Weight

427.147846025

IUPAC Name

2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile

Traditional Name

vicianin

CAS Registry Number

1392-28-5

SMILES

OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2

InChI Key

YYYCJNDALLBNEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Disaccharide
O-glycosyl compound
Monocyclic benzene moiety
Oxane
Benzenoid
Secondary alcohol
Polyol
Nitrile
Carbonitrile
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (R-VICIANIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029900)
Cytoplasm (HMDB: HMDB0029900)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029900)

Source

Endogenous

Endogenous (HMDB: HMDB0029900)

Plant

Plant (HMDB: HMDB0029900)

Exogenous

Food

Food (HMDB: HMDB0029900)

Fruit

Tropical fruit

Mamey sapote (FooDB: FOOD00459)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029900)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	141100 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	35.2 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.55 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.854	31661259
DarkChem	[M-H]-	190.618	31661259
DeepCCS	[M+H]+	190.928	30932474
DeepCCS	[M-H]-	188.321	30932474
DeepCCS	[M-2H]-	222.861	30932474
DeepCCS	[M+Na]+	198.572	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	193.1	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucuminoside	OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3357.3	Standard polar	33892256
Lucuminoside	OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3813.3	Standard non polar	33892256
Lucuminoside	OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3682.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucuminoside,1TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3462.0	Semi standard non polar	33892256
Lucuminoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3461.8	Semi standard non polar	33892256
Lucuminoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O	3427.5	Semi standard non polar	33892256
Lucuminoside,1TMS,isomer #4	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O	3474.0	Semi standard non polar	33892256
Lucuminoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3456.0	Semi standard non polar	33892256
Lucuminoside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O	3409.0	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3387.1	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #10	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3380.2	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O	3325.8	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #12	C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3357.9	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #13	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C1O	3360.4	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #14	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O	3401.9	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C	3376.0	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3348.9	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3392.5	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	3378.6	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3379.5	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C1O	3356.7	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #7	C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O	3396.5	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #8	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3388.2	Semi standard non polar	33892256
Lucuminoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3374.7	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3325.6	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3354.8	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3294.0	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3309.1	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #13	C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3330.8	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3332.8	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #15	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3346.9	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #16	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3329.4	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3298.2	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #18	C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3333.5	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O	3302.4	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3338.5	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #20	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O	3330.5	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3350.7	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3339.9	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3323.9	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3317.5	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3307.9	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3351.5	Semi standard non polar	33892256
Lucuminoside,3TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3339.1	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3280.4	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3321.5	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3239.1	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	3240.8	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #13	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3258.9	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3284.9	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3247.2	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3265.8	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3239.9	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3286.5	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3256.9	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3314.1	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3273.8	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3244.5	Semi standard non polar	33892256
Lucuminoside,4TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3278.4	Semi standard non polar	33892256
Lucuminoside,5TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3217.2	Semi standard non polar	33892256
Lucuminoside,5TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3183.6	Semi standard non polar	33892256
Lucuminoside,5TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3215.2	Semi standard non polar	33892256
Lucuminoside,5TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3229.5	Semi standard non polar	33892256
Lucuminoside,5TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3224.5	Semi standard non polar	33892256
Lucuminoside,5TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3191.2	Semi standard non polar	33892256
Lucuminoside,6TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3169.6	Semi standard non polar	33892256
Lucuminoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3694.5	Semi standard non polar	33892256
Lucuminoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3695.2	Semi standard non polar	33892256
Lucuminoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O	3672.8	Semi standard non polar	33892256
Lucuminoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O	3700.3	Semi standard non polar	33892256
Lucuminoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3683.7	Semi standard non polar	33892256
Lucuminoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O	3652.7	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3804.5	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3804.2	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3793.3	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3773.6	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3777.3	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O	3795.8	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3790.0	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3799.4	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3807.0	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3789.2	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3796.0	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3770.5	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O	3798.1	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3804.8	Semi standard non polar	33892256
Lucuminoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3807.2	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3899.2	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3909.2	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3895.5	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3886.4	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3874.6	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3881.1	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3873.5	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3893.9	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3898.9	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	3884.5	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O	3907.7	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3889.5	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O	3882.2	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3887.8	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3875.0	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3903.1	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3912.3	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3913.5	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3889.8	Semi standard non polar	33892256
Lucuminoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3881.1	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)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)C(O)C1O	4013.7	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4017.0	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)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)C1O	4026.9	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	4027.2	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4022.0	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)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)OCC(O)C1O	3994.4	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4035.2	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4029.2	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4019.2	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4024.9	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4016.1	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4007.0	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4039.1	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4024.7	Semi standard non polar	33892256
Lucuminoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4049.8	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 - Lucuminoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vj-3795400000-8684b4c8e98545655ebb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucuminoside GC-MS (3 TMS) - 70eV, Positive	splash10-02di-3970148000-01e5a4822c418eb61b95	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucuminoside GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucuminoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucuminoside GC-MS ("Lucuminoside,4TBDMS,#13" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Lucuminoside 10V, Positive-QTOF	splash10-001i-0910400000-a4c793db94013dc2c9ae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 20V, Positive-QTOF	splash10-00lr-0910000000-caf33d272420dfd4a0de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 40V, Positive-QTOF	splash10-00lr-2900000000-e5fdc0e3999dcd34280b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 10V, Negative-QTOF	splash10-003r-1930500000-703147fede38888f2462	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 20V, Negative-QTOF	splash10-001i-1900000000-9c17316a096bd6586377	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 40V, Negative-QTOF	splash10-003r-7900000000-81cf0f36d2a346734e27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 10V, Positive-QTOF	splash10-014i-0910200000-38933fab67ea36de6b79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 20V, Positive-QTOF	splash10-016r-1910100000-1862c4c3a073bba4d8b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 40V, Positive-QTOF	splash10-014l-4900000000-23e44ef1e9c0905885cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 10V, Negative-QTOF	splash10-0570-0897600000-e179205dce93db8dbbbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 20V, Negative-QTOF	splash10-066r-5926000000-a781093406e25e45fc52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminoside 40V, Negative-QTOF	splash10-00lu-4900000000-67913ce6a796739614c1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4475723

PDB ID

Not Available

ChEBI ID

6559

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lucuminoside (HMDB0029900)

MOL for HMDB0029900 (Lucuminoside)

3D MOL for HMDB0029900 (Lucuminoside)

3D SDF for HMDB0029900 (Lucuminoside)

3D-SDF for HMDB0029900 (Lucuminoside)

PDB for HMDB0029900 (Lucuminoside)

3D PDB for HMDB0029900 (Lucuminoside)

SMILES for HMDB0029900 (Lucuminoside)

INCHI for HMDB0029900 (Lucuminoside)

Structure for HMDB0029900 (Lucuminoside)

3D Structure for HMDB0029900 (Lucuminoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra