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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:43 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038475

Secondary Accession Numbers

HMDB38475

Metabolite Identification

Common Name

Mandelonitrile sophoroside

Description

Mandelonitrile sophoroside belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Based on a literature review very few articles have been published on Mandelonitrile sophoroside.

Structure

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

  Mrv0541 05061310292D          

 32 34  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.7145    2.0625    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
    1.4289    2.4750    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  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 18  1  0  0  0  0
 21  6  3  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
 32 18  1  0  0  0  0
 32 19  1  0  0  0  0
M  END

HMDB0038475
     RDKit          3D
Mandelonitrile sophoroside
 59 61  0  0  0  0  0  0  0  0999 V2000
   -1.0334    2.8909   -2.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    2.1083   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.1257   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    0.7418    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.6214    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.2309    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -2.5211    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -3.3084    2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -3.3972    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -3.1511    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -3.2985   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -2.5037    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -2.6810    2.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.0017    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.7673   -0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    0.0733   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.6589   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.0101   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.6210   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.0115   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.4689   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    2.2201    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.8395   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    3.2271   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    1.2155   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.7101   -2.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    1.7049   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    1.3703   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855    1.9244   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726    2.8144    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676    3.1483    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.5770    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.2139   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -1.0522   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.5128    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -2.7894    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -4.3205    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.1823    4.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -4.2040    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -3.3211   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -3.0213    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.8766    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.4527    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.3694    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.1573    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -0.5814   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -1.7036   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    0.4479   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    1.7665   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.8389    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.5507   -2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    3.6781   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.9856   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.2648   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.6774   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7096    1.6281   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976    3.2256    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    3.8295    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    2.8514    1.3856 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 14  5  1  0
 25 16  1  0
 32 27  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END

  Mrv0541 05061310292D          

 32 34  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.7145    2.0625    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
    1.4289    2.4750    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  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 18  1  0  0  0  0
 21  6  3  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
 32 18  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038475

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2

> <INCHI_KEY>
YGHHWSRCTPQFFC-UHFFFAOYSA-N

> <FORMULA>
C20H27NO11

> <MOLECULAR_WEIGHT>
457.4285

> <EXACT_MASS>
457.158410711

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.26892634805901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-phenylacetonitrile

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.58788678

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.698966092035501

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089311650122044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873813

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
102.50969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-phenylacetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038475
     RDKit          3D
Mandelonitrile sophoroside
 59 61  0  0  0  0  0  0  0  0999 V2000
   -1.0334    2.8909   -2.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    2.1083   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.1257   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    0.7418    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.6214    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.2309    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -2.5211    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -3.3084    2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -3.3972    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -3.1511    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -3.2985   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -2.5037    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -2.6810    2.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.0017    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.7673   -0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    0.0733   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.6589   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.0101   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.6210   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.0115   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.4689   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    2.2201    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.8395   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    3.2271   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    1.2155   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.7101   -2.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    1.7049   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    1.3703   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855    1.9244   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726    2.8144    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676    3.1483    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.5770    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.2139   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -1.0522   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.5128    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -2.7894    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -4.3205    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.1823    4.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -4.2040    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -3.3211   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -3.0213    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.8766    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.4527    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.3694    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.1573    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -0.5814   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -1.7036   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    0.4479   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    1.7665   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.8389    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.5507   -2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    3.6781   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.9856   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.2648   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.6774   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7096    1.6281   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976    3.2256    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    3.8295    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    2.8514    1.3856 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 14  5  1  0
 25 16  1  0
 32 27  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  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   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -5.335   7.700   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   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       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   8.470   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   10   21                                                       
CONECT    7   11   22                                                       
CONECT    8   12   23                                                       
CONECT    9    4    5   10                                                  
CONECT   10    6    9   29                                                  
CONECT   11    7   13   30                                                  
CONECT   12    8   14   31                                                  
CONECT   13   11   15   24                                                  
CONECT   14   12   16   25                                                  
CONECT   15   13   17   26                                                  
CONECT   16   14   18   27                                                  
CONECT   17   15   19   28                                                  
CONECT   18   16   20   32                                                  
CONECT   19   17   30   32                                                  
CONECT   20   18   29   31                                                  
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   10   20                                                       
CONECT   30   11   19                                                       
CONECT   31   12   20                                                       
CONECT   32   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0038475
HETATM    1  N1  UNL     1      -1.033   2.891  -2.165  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.528   2.108  -1.492  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.135   1.126  -0.625  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.404   0.742   0.464  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.175  -0.621   0.473  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.943  -1.231   1.513  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.250  -2.521   1.094  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.808  -3.308   2.267  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.909  -3.397   3.314  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.021  -3.151   0.520  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.135  -3.299  -0.858  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.257  -2.504   0.938  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.417  -2.681   2.311  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.270  -1.002   0.622  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.947  -0.767  -0.541  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.054   0.073  -0.382  1.00  0.00           C  
HETATM   17  O7  UNL     1       3.164  -0.659  -0.773  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.361  -0.010  -0.553  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.455  -0.621  -1.399  1.00  0.00           C  
HETATM   20  O8  UNL     1       6.673  -0.012  -1.220  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.299   1.469  -0.808  1.00  0.00           C  
HETATM   22  O9  UNL     1       4.214   2.220   0.365  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.181   1.840  -1.758  1.00  0.00           C  
HETATM   24  O10 UNL     1       3.038   3.227  -1.777  1.00  0.00           O  
HETATM   25  C14 UNL     1       1.886   1.216  -1.350  1.00  0.00           C  
HETATM   26  O11 UNL     1       1.226   0.710  -2.467  1.00  0.00           O  
HETATM   27  C15 UNL     1      -3.428   1.705  -0.123  1.00  0.00           C  
HETATM   28  C16 UNL     1      -4.626   1.370  -0.697  1.00  0.00           C  
HETATM   29  C17 UNL     1      -5.785   1.924  -0.206  1.00  0.00           C  
HETATM   30  C18 UNL     1      -5.773   2.814   0.858  1.00  0.00           C  
HETATM   31  C19 UNL     1      -4.568   3.148   1.432  1.00  0.00           C  
HETATM   32  C20 UNL     1      -3.407   2.577   0.920  1.00  0.00           C  
HETATM   33  H1  UNL     1      -2.353   0.214  -1.246  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.629  -1.052  -0.449  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.049  -2.513   0.305  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.708  -2.789   2.654  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.137  -4.320   1.960  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.326  -3.182   4.186  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.980  -4.204   0.928  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.259  -3.321  -1.314  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.095  -3.021   0.450  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.685  -1.877   2.784  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.701  -0.453   1.482  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.118   0.369   0.675  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.639  -0.157   0.510  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.181  -0.581  -2.492  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.589  -1.704  -1.184  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.018   0.448  -2.039  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.248   1.767  -1.298  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.899   1.839   0.990  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.439   1.551  -2.810  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.684   3.678  -1.178  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.265   1.986  -0.829  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.407  -0.265  -2.609  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.636   0.677  -1.525  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.710   1.628  -0.694  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.698   3.226   1.213  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.539   3.829   2.248  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.461   2.851   1.386  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   27   33
CONECT    4    5
CONECT    5    6   14   34
CONECT    6    7
CONECT    7    8   10   35
CONECT    8    9   36   37
CONECT    9   38
CONECT   10   11   12   39
CONECT   11   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   43
CONECT   15   16
CONECT   16   17   25   44
CONECT   17   18
CONECT   18   19   21   45
CONECT   19   20   46   47
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   53
CONECT   26   54
CONECT   27   28   28   32
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31   57
CONECT   31   32   32   58
CONECT   32   59
END

HMDB0038475
     RDKit          3D
Mandelonitrile sophoroside
 59 61  0  0  0  0  0  0  0  0999 V2000
   -1.0334    2.8909   -2.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    2.1083   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.1257   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    0.7418    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.6214    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.2309    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -2.5211    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -3.3084    2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -3.3972    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -3.1511    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -3.2985   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -2.5037    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -2.6810    2.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.0017    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.7673   -0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    0.0733   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.6589   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.0101   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.6210   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.0115   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.4689   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    2.2201    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.8395   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    3.2271   -1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    1.2155   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.7101   -2.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    1.7049   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    1.3703   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855    1.9244   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726    2.8144    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676    3.1483    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.5770    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.2139   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -1.0522   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -2.5128    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -2.7894    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -4.3205    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.1823    4.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -4.2040    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -3.3211   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -3.0213    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.8766    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.4527    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.3694    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.1573    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -0.5814   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -1.7036   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    0.4479   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    1.7665   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.8389    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.5507   -2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    3.6781   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.9856   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.2648   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.6774   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7096    1.6281   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976    3.2256    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    3.8295    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    2.8514    1.3856 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 14  5  1  0
 25 16  1  0
 32 27  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇NO₁₁

Average Molecular Weight

457.4285

Monoisotopic Molecular Weight

457.158410711

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-phenylacetonitrile

Traditional Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-phenylacetonitrile

CAS Registry Number

99520-78-2

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2

InChI Key

YGHHWSRCTPQFFC-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
Primary alcohol
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038475)
Cytoplasm (HMDB: HMDB0038475)

Source

Exogenous

Exogenous (HMDB: HMDB0038475)

Food

Food (HMDB: HMDB0038475)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038475)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 195 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	49.9 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.6	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.51 m³·mol⁻¹	ChemAxon
Polarizability	44.27 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]+	203.029	31661259
DarkChem	[M-H]-	196.041	31661259
DeepCCS	[M+H]+	197.112	30932474
DeepCCS	[M-H]-	194.754	30932474
DeepCCS	[M-2H]-	228.79	30932474
DeepCCS	[M+Na]+	204.147	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	202.2	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.6	32859911
AllCCS	[M-H]-	198.1	32859911
AllCCS	[M+Na-2H]-	198.5	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mandelonitrile sophoroside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O	3510.3	Standard polar	33892256
Mandelonitrile sophoroside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O	4096.5	Standard non polar	33892256
Mandelonitrile sophoroside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O	3940.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mandelonitrile sophoroside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	3717.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC(OC(C#N)C2=CC=CC=C2)C1OC1OC(CO)C(O)C(O)C1O	3685.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C1O	3696.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	3713.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)OC(CO)C(O)C1O	3706.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C1O	3670.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C1O	3711.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3634.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #10	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	3600.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #11	C[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3622.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3627.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C1O	3658.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O	3616.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O	3643.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3651.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3611.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3643.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O	3641.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3632.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	3638.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C	3645.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3615.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3644.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3614.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3651.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	3631.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	3607.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O	3636.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3526.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3528.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3512.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3544.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3531.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3544.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3545.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3536.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3581.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #18	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3541.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #19	C[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3552.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3513.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3545.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3509.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3523.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3549.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #24	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3552.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #25	C[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3543.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3561.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3527.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3540.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #29	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3564.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3537.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #30	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3573.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #31	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3561.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3551.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3546.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3537.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3569.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3518.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3554.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3532.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3547.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3531.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3561.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3376.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3400.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3391.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3377.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3413.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3387.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3409.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3408.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3363.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3381.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3392.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3390.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3418.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3423.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3384.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3393.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #24	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3413.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #25	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3420.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3400.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3389.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3382.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3363.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3379.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #30	C[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3410.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3404.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3410.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3387.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3438.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3413.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3410.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3361.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3366.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3391.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3400.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3375.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3278.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3296.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3268.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3291.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3286.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3308.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3284.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3289.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3287.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3268.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3297.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3277.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3281.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3305.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3294.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3290.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3313.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3305.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3269.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3288.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3291.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3222.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3232.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3241.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)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
Mandelonitrile sophoroside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3230.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3225.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,6TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)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	3222.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	3893.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(C#N)C2=CC=CC=C2)C1OC1OC(CO)C(O)C(O)C1O	3916.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C1O	3914.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	3897.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)OC(CO)C(O)C1O	3915.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C1O	3901.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C1O	3927.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3950.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4014.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4020.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3998.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4042.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4015.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4024.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	4015.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3981.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3997.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4026.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3989.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4027.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4037.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3985.0	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3999.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3984.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4005.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4034.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3999.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4039.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4036.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4051.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4069.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4070.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4057.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4058.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4066.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4064.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4117.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4098.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4077.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4036.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4083.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4067.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4049.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4090.9	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4108.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4092.1	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4084.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4066.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4052.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4097.3	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4020.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4114.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4096.2	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4065.5	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4053.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4054.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4089.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4034.4	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	4036.7	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4049.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4053.8	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4069.6	Semi standard non polar	33892256
Mandelonitrile sophoroside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(OC(C#N)C3=CC=CC=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4073.4	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 - Mandelonitrile sophoroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-3839700000-2eba157b891b827ef8fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (3 TMS) - 70eV, Positive	splash10-0aor-3840059000-9e72bcfa31b3a8d7e08e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_3_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_4_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_4_25) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_4_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_5_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_5_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_5_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_5_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_5_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_6_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_6_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_6_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile sophoroside GC-MS (TMS_6_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 10V, Positive-QTOF	splash10-001i-0940300000-3698fc1f5f6fedb00bcd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 20V, Positive-QTOF	splash10-00lr-0920000000-ce6cd19459905be8b146	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 40V, Positive-QTOF	splash10-00lr-1910000000-9017aa514738818623fb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 10V, Negative-QTOF	splash10-0a7i-1941500000-9d77e39e59a28265783f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 20V, Negative-QTOF	splash10-003r-1920100000-8ea398e414b4bf352ed4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 40V, Negative-QTOF	splash10-003r-5900000000-e14956d73f88e60963cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 10V, Negative-QTOF	splash10-0a4i-0607900000-a8d4985df5eda74e8201	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 20V, Negative-QTOF	splash10-02u9-2913100000-74558812d4425badc427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 40V, Negative-QTOF	splash10-001i-4902000000-ef408a08192d330f0816	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 10V, Positive-QTOF	splash10-066s-0933300000-4e58310d20d1974f2646	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 20V, Positive-QTOF	splash10-00ke-1921100000-7da2a61439a83468ae4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile sophoroside 40V, Positive-QTOF	splash10-00kf-9400000000-a6ba76ac35e50e8397b7	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB017839

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14298910

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

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

Showing metabocard for Mandelonitrile sophoroside (HMDB0038475)

MOL for HMDB0038475 (Mandelonitrile sophoroside)

3D MOL for HMDB0038475 (Mandelonitrile sophoroside)

3D SDF for HMDB0038475 (Mandelonitrile sophoroside)

3D-SDF for HMDB0038475 (Mandelonitrile sophoroside)

PDB for HMDB0038475 (Mandelonitrile sophoroside)

3D PDB for HMDB0038475 (Mandelonitrile sophoroside)

SMILES for HMDB0038475 (Mandelonitrile sophoroside)

INCHI for HMDB0038475 (Mandelonitrile sophoroside)

Structure for HMDB0038475 (Mandelonitrile sophoroside)

3D Structure for HMDB0038475 (Mandelonitrile sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra