Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:55 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032803

Secondary Accession Numbers

HMDB32803

Metabolite Identification

Common Name

Mandelonitrile rutinoside

Description

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

Structure

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

  Mrv0541 05061306422D          

 31 33  0  0  0  0            999 V2000
    6.4302    9.4875    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
    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
    3.5724    8.6625    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
    1.4289    4.9500    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
    5.7158   10.7250    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
    5.0013   11.1375    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
    2.1434    9.4875    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
    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
    3.5724    9.4875    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
    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  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  7  3  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 18  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 19  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0032803
     RDKit          3D
Mandelonitrile rutinoside
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2115   -1.3558    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.2061   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.1280   -0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.8643    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    0.6098    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.4090    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -0.7835    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.8863    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.6720   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.9535    0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.7058   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -1.3672   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.8906    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.7460   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.2053   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    2.5608   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    3.4708   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    3.0481   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    1.6900   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.9803    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -4.0632   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -3.1970    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.1228   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -2.0807    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.9925    2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    2.2452   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    2.9384   -1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    2.2141   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    2.0420   -2.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    1.0436   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240    0.9503   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -1.0259    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -2.1944    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -1.7034   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.3967   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.8993   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.4242    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.3001    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.6943    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.9012   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -1.1222   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    0.4679   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    2.9184   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    4.5405   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    3.7742   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.3871   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.9045    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -3.7750   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -4.1920    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -3.0135   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -2.3074    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -2.9204    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    2.7987    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    3.9087   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.1510   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    1.4424   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    1.1780    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355    1.3083    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  7  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

  Mrv0541 05061306422D          

 31 33  0  0  0  0            999 V2000
    6.4302    9.4875    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
    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
    3.5724    8.6625    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
    1.4289    4.9500    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
    5.7158   10.7250    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
    5.0013   11.1375    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
    2.1434    9.4875    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
    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
    3.5724    9.4875    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
    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  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  7  3  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 18  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 19  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032803

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3

> <INCHI_KEY>
QSPJUYWAUZTHLP-UHFFFAOYSA-N

> <FORMULA>
C20H27NO10

> <MOLECULAR_WEIGHT>
441.4291

> <EXACT_MASS>
441.163496089

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.70175227285643

> <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-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.5409768133333328

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442487083672741

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915919532124308

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
182.08999999999997

> <JCHEM_REFRACTIVITY>
100.966

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032803
     RDKit          3D
Mandelonitrile rutinoside
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2115   -1.3558    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.2061   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.1280   -0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.8643    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    0.6098    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.4090    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -0.7835    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.8863    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.6720   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.9535    0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.7058   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -1.3672   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.8906    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.7460   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.2053   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    2.5608   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    3.4708   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    3.0481   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    1.6900   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.9803    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -4.0632   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -3.1970    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.1228   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -2.0807    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.9925    2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    2.2452   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    2.9384   -1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    2.2141   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    2.0420   -2.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    1.0436   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240    0.9503   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -1.0259    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -2.1944    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -1.7034   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.3967   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.8993   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.4242    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.3001    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.6943    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.9012   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -1.1222   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    0.4679   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    2.9184   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    4.5405   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    3.7742   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.3871   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.9045    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -3.7750   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -4.1920    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -3.0135   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -2.3074    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -2.9204    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    2.7987    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    3.9087   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.1510   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    1.4424   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    1.1780    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355    1.3083    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  7  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  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      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   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      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   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      10.669  20.020   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       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000  12.320   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      12.003  20.790   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       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  13.090   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       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7   11   21                                                       
CONECT    8   12   28                                                       
CONECT    9    1   13   29                                                  
CONECT   10    5    6   11                                                  
CONECT   11    7   10   30                                                  
CONECT   12    8   14   31                                                  
CONECT   13    9   15   22                                                  
CONECT   14   12   16   23                                                  
CONECT   15   13   17   24                                                  
CONECT   16   14   18   25                                                  
CONECT   17   15   19   26                                                  
CONECT   18   16   20   27                                                  
CONECT   19   17   28   29                                                  
CONECT   20   18   30   31                                                  
CONECT   21    7                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28    8   19                                                       
CONECT   29    9   19                                                       
CONECT   30   11   20                                                       
CONECT   31   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0032803
HETATM    1  C1  UNL     1      -4.211  -1.356   0.178  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.694  -0.206  -0.658  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.342  -0.128  -0.740  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.743   0.864   0.010  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.744   0.610   1.361  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.488   0.409   1.839  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.266  -0.783   1.377  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.513  -0.886   0.027  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.671  -1.672  -0.176  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.772  -0.954   0.289  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.717  -0.706  -0.681  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.970  -1.367  -0.246  1.00  0.00           C  
HETATM   13  N1  UNL     1       5.944  -1.891   0.088  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.017   0.746  -0.786  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.308   1.205  -0.875  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.618   2.561  -0.974  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.588   3.471  -0.981  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.269   3.048  -0.892  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.001   1.690  -0.795  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.549  -2.980   0.586  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.899  -4.063  -0.223  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.110  -3.197   1.003  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.664  -3.123  -0.153  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.283  -2.081   1.946  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.671  -1.993   2.101  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.289   2.245  -0.313  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.504   2.938  -1.207  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.700   2.214  -0.834  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.697   2.042  -2.215  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.381   1.044  -0.184  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.724   0.950  -0.570  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.331  -1.026   1.230  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.506  -2.194   0.064  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.215  -1.703  -0.158  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.087  -0.397  -1.702  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.694   0.899  -0.328  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.563   0.424   2.973  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.192   1.300   1.636  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.296  -0.694   1.851  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.788  -1.901  -1.260  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.444  -1.122  -1.682  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.093   0.468  -0.867  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.632   2.918  -1.044  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.736   4.540  -1.054  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.456   3.774  -0.898  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.970   1.387  -0.727  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.180  -2.905   1.483  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.788  -3.775  -1.182  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.002  -4.192   1.453  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.132  -3.013  -0.963  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.172  -2.307   2.930  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.022  -2.920   1.943  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.325   2.799   0.668  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.625   3.909  -1.098  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.209   3.151  -0.522  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.428   1.442  -2.529  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.347   1.178   0.901  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.336   1.308   0.120  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4
CONECT    4    5   26   36
CONECT    5    6
CONECT    6    7   37   38
CONECT    7    8   24   39
CONECT    8    9
CONECT    9   10   20   40
CONECT   10   11
CONECT   11   12   14   41
CONECT   12   13   13   13
CONECT   14   15   15   19
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   46
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   52
CONECT   26   27   28   53
CONECT   27   54
CONECT   28   29   30   55
CONECT   29   56
CONECT   30   31   57
CONECT   31   58
END

HMDB0032803
     RDKit          3D
Mandelonitrile rutinoside
 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2115   -1.3558    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.2061   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.1280   -0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.8643    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    0.6098    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    0.4090    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -0.7835    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.8863    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.6720   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.9535    0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.7058   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -1.3672   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.8906    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.7460   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.2053   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    2.5608   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    3.4708   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    3.0481   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    1.6900   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.9803    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -4.0632   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -3.1970    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.1228   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -2.0807    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.9925    2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    2.2452   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    2.9384   -1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    2.2141   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    2.0420   -2.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    1.0436   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240    0.9503   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -1.0259    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -2.1944    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -1.7034   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.3967   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.8993   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.4242    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.3001    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.6943    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.9012   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -1.1222   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    0.4679   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    2.9184   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    4.5405   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    3.7742   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.3871   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.9045    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -3.7750   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -4.1920    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -3.0135   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -2.3074    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -2.9204    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    2.7987    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    3.9087   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.1510   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    1.4424   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    1.1780    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355    1.3083    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  7  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇NO₁₀

Average Molecular Weight

441.4291

Monoisotopic Molecular Weight

441.163496089

IUPAC Name

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

Traditional Name

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

CAS Registry Number

184002-37-7

SMILES

CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3

InChI Key

QSPJUYWAUZTHLP-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032803)
Cytoplasm (HMDB: HMDB0032803)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032803)

Source

Exogenous

Exogenous (HMDB: HMDB0032803)

Food

Food (HMDB: HMDB0032803)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0032803)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032803)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.1 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-1.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	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	100.97 m³·mol⁻¹	ChemAxon
Polarizability	43.7 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]+	197.411	31661259
DarkChem	[M-H]-	193.306	31661259
DeepCCS	[M+H]+	193.66	30932474
DeepCCS	[M-H]-	191.302	30932474
DeepCCS	[M-2H]-	225.351	30932474
DeepCCS	[M+Na]+	200.59	30932474
AllCCS	[M+H]+	203.5	32859911
AllCCS	[M+H-H2O]+	201.4	32859911
AllCCS	[M+NH4]+	205.4	32859911
AllCCS	[M+Na]+	206.0	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	196.8	32859911
AllCCS	[M+HCOO]-	197.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mandelonitrile rutinoside	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O	3629.7	Standard polar	33892256
Mandelonitrile rutinoside	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O	3818.6	Standard non polar	33892256
Mandelonitrile rutinoside	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O	3737.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mandelonitrile rutinoside,1TMS,isomer #1	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3459.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TMS,isomer #2	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3428.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TMS,isomer #3	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3471.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TMS,isomer #4	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3453.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TMS,isomer #5	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3419.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TMS,isomer #6	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3466.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #1	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3381.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #10	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3409.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #11	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3375.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #12	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3412.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #13	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3395.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #14	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3382.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #15	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3379.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #2	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3397.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #3	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3402.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #4	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3372.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #5	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3404.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #6	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3388.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #7	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3367.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #8	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3335.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TMS,isomer #9	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3367.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #1	CC1OC(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)C(O)C1O	3343.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #10	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3340.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #11	CC1OC(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)C(O)C1O	3345.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #12	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3311.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #13	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3346.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #14	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3314.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #15	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3320.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #16	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3309.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #17	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3352.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #18	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3355.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #19	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3341.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #2	CC1OC(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)C(O)C1O	3345.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #20	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3340.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #3	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3308.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #4	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3346.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #5	CC1OC(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)C(O)C1O	3362.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #6	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3326.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #7	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3361.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #8	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3353.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TMS,isomer #9	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3354.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #1	CC1OC(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)C(O)C1O	3289.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #10	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3293.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #11	CC1OC(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)C(O[Si](C)(C)C)C1O	3246.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #12	CC1OC(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)C(O)C1O[Si](C)(C)C	3262.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #13	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3250.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #14	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3254.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #15	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3300.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #2	CC1OC(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)C(O[Si](C)(C)C)C1O	3248.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #3	CC1OC(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)C(O)C1O[Si](C)(C)C	3310.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #4	CC1OC(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)C(O[Si](C)(C)C)C1O	3240.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #5	CC1OC(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)C(O)C1O[Si](C)(C)C	3257.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #6	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3245.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #7	CC1OC(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)C(O[Si](C)(C)C)C1O	3257.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #8	CC1OC(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)C(O)C1O[Si](C)(C)C	3282.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TMS,isomer #9	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3265.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,5TMS,isomer #1	CC1OC(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)C(O[Si](C)(C)C)C1O	3186.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,5TMS,isomer #2	CC1OC(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)C(O)C1O[Si](C)(C)C	3192.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,5TMS,isomer #3	CC1OC(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)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3189.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,5TMS,isomer #4	CC1OC(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)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3186.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,5TMS,isomer #5	CC1OC(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)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3203.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,5TMS,isomer #6	CC1OC(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)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3192.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,6TMS,isomer #1	CC1OC(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)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3142.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TBDMS,isomer #1	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3689.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TBDMS,isomer #2	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3666.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TBDMS,isomer #3	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3692.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TBDMS,isomer #4	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3674.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TBDMS,isomer #5	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3652.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,1TBDMS,isomer #6	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3695.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #1	CC1OC(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)C(O)C1O	3791.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #10	CC1OC(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)C(O)C1O	3781.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #11	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3767.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #12	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3806.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #13	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3774.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #14	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3764.4	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #15	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3764.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #2	CC1OC(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)C(O)C1O	3792.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #3	CC1OC(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)C(O)C1O	3783.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #4	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3763.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #5	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3804.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #6	CC1OC(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)C(O)C1O	3792.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #7	CC1OC(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)C(O)C1O	3762.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #8	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3781.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,2TBDMS,isomer #9	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3796.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #1	CC1OC(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)C(O)C1O	3878.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #10	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3857.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #11	CC1OC(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)C(O)C1O	3855.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #12	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3882.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #13	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3904.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #14	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3884.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #15	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3874.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #16	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3893.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #17	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3865.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #18	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3853.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #19	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3865.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #2	CC1OC(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)C(O)C1O	3851.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #20	CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3860.0	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #3	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3878.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #4	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3899.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #5	CC1OC(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)C(O)C1O	3844.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #6	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3866.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #7	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3888.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #8	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3859.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,3TBDMS,isomer #9	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3846.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #1	CC1OC(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[Si](C)(C)C(C)(C)C)C(O)C1O	3969.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #10	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3984.3	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #11	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3993.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #12	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	4004.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #13	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4028.5	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #14	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4027.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #15	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3997.1	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #2	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	4000.7	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #3	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	4023.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #4	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3985.6	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #5	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3994.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #6	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4020.8	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #7	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O	3982.9	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #8	CC1OC(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)C(O)C1O[Si](C)(C)C(C)(C)C	3994.2	Semi standard non polar	33892256
Mandelonitrile rutinoside,4TBDMS,isomer #9	CC1OC(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)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4014.5	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 rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0600-6793600000-6c27233e4763cc3b75ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile rutinoside GC-MS (3 TMS) - 70eV, Positive	splash10-00kf-9800127000-4937c3e53f0fd4336510	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile rutinoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile rutinoside GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mandelonitrile rutinoside GC-MS ("Mandelonitrile rutinoside,4TBDMS,#1" 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 - Mandelonitrile rutinoside 10V, Positive-QTOF	splash10-001i-0910400000-ccf55420b1f051e2b65e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 20V, Positive-QTOF	splash10-001i-0900000000-505994da06b36dfccfc9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 40V, Positive-QTOF	splash10-001i-3900000000-75e7617c2abb2ff56405	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 10V, Negative-QTOF	splash10-000x-2931500000-a51f9d88c2f61d7e0755	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 20V, Negative-QTOF	splash10-001i-2900000000-ded02fcd2562b5171740	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 40V, Negative-QTOF	splash10-001i-6900000000-aa9b6fd92467d35b1a4b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 10V, Negative-QTOF	splash10-0a4l-0938600000-d307d665b9087b33c118	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 20V, Negative-QTOF	splash10-05o3-3902000000-95b8da816791f9dbb1c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 40V, Negative-QTOF	splash10-00lr-4900000000-5e5881d4ca38f35319d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 10V, Positive-QTOF	splash10-014i-0910200000-482d29ccc8656510a659	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 20V, Positive-QTOF	splash10-016r-1920100000-d0098bfa0f6a97cd9ad5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mandelonitrile rutinoside 40V, Positive-QTOF	splash10-014l-7900000000-f10d511ac7f23feb930c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB010777

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

131751315

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 rutinoside (HMDB0032803)

MOL for HMDB0032803 (Mandelonitrile rutinoside)

3D MOL for HMDB0032803 (Mandelonitrile rutinoside)

3D SDF for HMDB0032803 (Mandelonitrile rutinoside)

3D-SDF for HMDB0032803 (Mandelonitrile rutinoside)

PDB for HMDB0032803 (Mandelonitrile rutinoside)

3D PDB for HMDB0032803 (Mandelonitrile rutinoside)

SMILES for HMDB0032803 (Mandelonitrile rutinoside)

INCHI for HMDB0032803 (Mandelonitrile rutinoside)

Structure for HMDB0032803 (Mandelonitrile rutinoside)

3D Structure for HMDB0032803 (Mandelonitrile rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra