Hmdb loader

Showing metabocard for Amygdalin (HMDB0035030)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:58:09 UTC
Update Date2022-03-07 02:54:20 UTC
HMDB IDHMDB0035030
Secondary Accession Numbers
  • HMDB35030
Metabolite Identification
Common NameAmygdalin
DescriptionAmygdalin is found in almond. Bitter glycoside of the Rosaceae, found especially in kernels of cherries, peaches and apricots. Amygdalin is present in cold pressed bitter almond oil from the above sources prior to enzymic hydolysis and steam distillation for food use Amygdalin , C20H27NO11, is a glycoside initially isolated from the seeds of the tree Prunus dulcis, also known as bitter almonds, by Pierre-Jean Robiquet and A. F. Boutron-Charlard in 1803, and subsequently investigated by Liebig and Wohler in 1830, and others. Several other related species in the genus of Prunus, including apricot (Prunus armeniaca) and black cherry (Prunus serotina), also contain amygdalin. It was promoted as a cancer cure by Ernst T. Krebs under the name "Vitamin B17", but studies have found it to be ineffective. Amygdalin is sometimes confounded with laevomandelonitrile, also called laetrile for short; however, amygdalin and laetrile are different chemical compounds
Structure
Data?1563862653
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035030 (Amygdalin)


  Mrv0541 05061308122D          

 32 34  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.7158    9.9000    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
    5.0013    9.4875    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
    5.7158   12.3750    0.0000 O   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
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    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
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  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 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  8  1  0  0  0  0
 29 19  1  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035030 (Amygdalin)

HMDB0255515
     RDKit          3D
Neoamygdalin
 59 61  0  0  0  0  0  0  0  0999 V2000
    2.5025    2.8403    1.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.2179    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    1.3988   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.2754   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.9158   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -1.4745    0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -1.9647    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.9993    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -1.3514    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.4601    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.3188    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    0.3652    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    1.8510    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.4559    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -0.1302    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669   -0.4367    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.4059    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.4626    1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -1.1622    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -0.5442    3.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.1509   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -3.0177   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.7139   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.9504   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.7164   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.8700   -2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    2.1972   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    2.7196   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    3.4777   -3.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    3.7448   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.2299   -3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    2.4751   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    1.0702    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.6322    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.9409    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.0056    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.8824    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    0.2537    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.1163   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    1.9741    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510    2.3239   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.3626    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.6399    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595   -0.3384    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -1.5952    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -3.1070    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.1884    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -1.1511    4.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.1484   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -2.5422   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -2.9065   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -4.5774   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -2.2332   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.3585   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    2.5182   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    3.8739   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    4.3277   -4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.4287   -3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.0984   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 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
 25  5  1  0
 32 27  1  0
 19 10  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 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
Download

3D SDF for HMDB0035030 (Amygdalin)


  Mrv0541 05061308122D          

 32 34  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.7158    9.9000    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
    5.0013    9.4875    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
    5.7158   12.3750    0.0000 O   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
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    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
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  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 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  8  1  0  0  0  0
 29 19  1  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035030

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O

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

> <INCHI_KEY>
XUCIJNAGGSZNQT-UHFFFAOYSA-N

> <FORMULA>
C20H27NO11

> <MOLECULAR_WEIGHT>
457.4285

> <EXACT_MASS>
457.158410711

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60557454000434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.58788678

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43099750787811

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909080174553063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
102.50969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amygdalin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035030 (Amygdalin)

HMDB0255515
     RDKit          3D
Neoamygdalin
 59 61  0  0  0  0  0  0  0  0999 V2000
    2.5025    2.8403    1.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.2179    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    1.3988   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.2754   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.9158   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -1.4745    0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -1.9647    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.9993    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -1.3514    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.4601    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.3188    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    0.3652    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    1.8510    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.4559    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -0.1302    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669   -0.4367    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.4059    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.4626    1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -1.1622    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -0.5442    3.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.1509   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -3.0177   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.7139   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.9504   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.7164   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.8700   -2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    2.1972   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    2.7196   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    3.4777   -3.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    3.7448   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.2299   -3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    2.4751   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    1.0702    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.6322    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.9409    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.0056    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.8824    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    0.2537    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.1163   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    1.9741    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510    2.3239   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.3626    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.6399    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595   -0.3384    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -1.5952    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -3.1070    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -2.1884    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -1.1511    4.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.1484   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -2.5422   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -2.9065   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -4.5774   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -2.2332   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.3585   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    2.5182   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    3.8739   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    4.3277   -4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.4287   -3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.0984   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 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
 25  5  1  0
 32 27  1  0
 19 10  1  0
  3 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 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
Download

PDB for HMDB0035030 (Amygdalin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  20.790   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      10.669  18.480   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       9.336  17.710   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      10.669  23.100   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  17.710   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  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       8.002  20.020   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   21                                                       
CONECT    7   11   22                                                       
CONECT    8   12   29                                                       
CONECT    9    4    5   10                                                  
CONECT   10    6    9   30                                                  
CONECT   11    7   13   31                                                  
CONECT   12    8   14   32                                                  
CONECT   13   11   15   23                                                  
CONECT   14   12   16   24                                                  
CONECT   15   13   17   25                                                  
CONECT   16   14   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   28                                                  
CONECT   19   17   29   31                                                  
CONECT   20   18   30   32                                                  
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29    8   19                                                       
CONECT   30   10   20                                                       
CONECT   31   11   19                                                       
CONECT   32   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END
Download

3D PDB for HMDB0035030 (Amygdalin)

COMPND    HMDB0255515
HETATM    1  N1  UNL     1       2.503   2.840   1.777  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.862   2.218   0.867  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.318   1.399  -0.279  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.503   0.275  -0.397  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.158  -0.916  -0.073  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.484  -1.475   0.970  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.236  -1.965   0.675  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.234  -0.999   1.262  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.076  -1.351   1.013  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.993  -0.460   1.643  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.640   0.319   0.755  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.974   0.365   0.645  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.367   1.851   0.511  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.901   2.456   1.684  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.788  -0.130   1.807  1.00  0.00           C  
HETATM   16  O6  UNL     1      -6.067  -0.437   1.337  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.211  -1.406   2.388  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.388  -2.463   1.506  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.768  -1.162   2.695  1.00  0.00           C  
HETATM   20  O8  UNL     1      -2.598  -0.544   3.927  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.962  -2.151  -0.773  1.00  0.00           C  
HETATM   22  O9  UNL     1      -0.115  -3.018  -0.947  1.00  0.00           O  
HETATM   23  C13 UNL     1       2.176  -2.714  -1.465  1.00  0.00           C  
HETATM   24  O10 UNL     1       2.485  -3.950  -0.899  1.00  0.00           O  
HETATM   25  C14 UNL     1       3.279  -1.716  -1.303  1.00  0.00           C  
HETATM   26  O11 UNL     1       3.233  -0.870  -2.429  1.00  0.00           O  
HETATM   27  C15 UNL     1       3.365   2.197  -1.511  1.00  0.00           C  
HETATM   28  C16 UNL     1       4.488   2.720  -2.076  1.00  0.00           C  
HETATM   29  C17 UNL     1       4.519   3.478  -3.225  1.00  0.00           C  
HETATM   30  C18 UNL     1       3.315   3.745  -3.878  1.00  0.00           C  
HETATM   31  C19 UNL     1       2.173   3.230  -3.327  1.00  0.00           C  
HETATM   32  C20 UNL     1       2.151   2.475  -2.183  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.330   1.070   0.007  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.177  -0.632   0.249  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.120  -2.941   1.195  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.380   0.006   0.799  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.439  -0.882   2.337  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.284   0.254   2.188  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.382  -0.116  -0.292  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.458   1.974   0.487  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.851   2.324  -0.335  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.288   3.363   1.816  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.908   0.640   2.589  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.760  -0.338   2.008  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.740  -1.595   3.348  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.014  -3.107   1.933  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.295  -2.188   2.806  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.918  -1.151   4.613  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.767  -1.148  -1.227  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.839  -2.542  -1.455  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.969  -2.906  -2.554  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.726  -4.577  -1.000  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.266  -2.233  -1.327  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.425  -1.358  -3.252  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.444   2.518  -1.576  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.430   3.874  -3.642  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.264   4.328  -4.776  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.219   3.429  -3.834  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.223   2.098  -1.807  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   27   33
CONECT    4    5
CONECT    5    6   25   34
CONECT    6    7
CONECT    7    8   21   35
CONECT    8    9   36   37
CONECT    9   10
CONECT   10   11   19   38
CONECT   11   12
CONECT   12   13   15   39
CONECT   13   14   40   41
CONECT   14   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   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
Download

SMILES for HMDB0035030 (Amygdalin)

OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
Download

INCHI for HMDB0035030 (Amygdalin)

InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-D-Mandelonitrile beta-D-gentiobiosideHMDB
(R)-AmygdalinHMDB
(R)-AmygdalosideHMDB
(R)-LaenitrileHMDB
AmygdalosideHMDB, MeSH
D(-)-Mandelonitrile-beta-D-gentiobiosideHMDB
D(-)-Mandelonitrile-β-D-gentiobiosideHMDB
D-AmygdalinHMDB
D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucosideHMDB
GlucoprunasinHMDB
Mandelonitrile gentiobiosideHMDB
Mandelonitrile-β-gentiobiosideHMDB
NSC 15780HMDB
Mandelonitrile-beta-gentiobiosideMeSH, HMDB
NeoamygdalinMeSH, HMDB
LaetrileMeSH, HMDB
Mandelonitrile beta gentiobiosideMeSH, HMDB
AmygdalinMeSH
Chemical FormulaC20H27NO11
Average Molecular Weight457.4285
Monoisotopic Molecular Weight457.158410711
IUPAC Name2-phenyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile
Traditional Nameamygdalin
CAS Registry Number29883-15-6
SMILES
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
InChI KeyXUCIJNAGGSZNQT-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentCyanogenic 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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point214 °CNot Available
Boiling Point743.27 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-2.237 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility35.3 g/LALOGPS
logP-1.3ALOGPS
logP-2.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity102.51 m³·mol⁻¹ChemAxon
Polarizability44.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.29831661259
DarkChem[M-H]-200.1931661259
DeepCCS[M+H]+196.0130932474
DeepCCS[M-H]-193.65230932474
DeepCCS[M-2H]-227.71730932474
DeepCCS[M+Na]+203.12730932474
AllCCS[M+H]+204.632859911
AllCCS[M+H-H2O]+202.632859911
AllCCS[M+NH4]+206.432859911
AllCCS[M+Na]+206.932859911
AllCCS[M-H]-198.332859911
AllCCS[M+Na-2H]-198.832859911
AllCCS[M+HCOO]-199.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmygdalinOCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3555.4Standard polar33892256
AmygdalinOCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O4115.3Standard non polar33892256
AmygdalinOCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3977.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amygdalin,1TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3712.4Semi standard non polar33892256
Amygdalin,1TMS,isomer #2C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O3707.9Semi standard non polar33892256
Amygdalin,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3668.6Semi standard non polar33892256
Amygdalin,1TMS,isomer #4C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3720.6Semi standard non polar33892256
Amygdalin,1TMS,isomer #5C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O3706.7Semi standard non polar33892256
Amygdalin,1TMS,isomer #6C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O3662.9Semi standard non polar33892256
Amygdalin,1TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3708.8Semi standard non polar33892256
Amygdalin,2TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O3626.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #10C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3627.3Semi standard non polar33892256
Amygdalin,2TMS,isomer #11C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3616.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #12C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C3622.2Semi standard non polar33892256
Amygdalin,2TMS,isomer #13C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3611.2Semi standard non polar33892256
Amygdalin,2TMS,isomer #14C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O3571.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #15C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O3606.6Semi standard non polar33892256
Amygdalin,2TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O3651.1Semi standard non polar33892256
Amygdalin,2TMS,isomer #17C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3604.9Semi standard non polar33892256
Amygdalin,2TMS,isomer #18C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3647.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #19C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O3628.4Semi standard non polar33892256
Amygdalin,2TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3592.4Semi standard non polar33892256
Amygdalin,2TMS,isomer #20C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C3634.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3620.9Semi standard non polar33892256
Amygdalin,2TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3634.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3642.4Semi standard non polar33892256
Amygdalin,2TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3594.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3642.6Semi standard non polar33892256
Amygdalin,2TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O3644.8Semi standard non polar33892256
Amygdalin,2TMS,isomer #8C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3600.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #9C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OC(CO)C(O)C1O3641.8Semi standard non polar33892256
Amygdalin,3TMS,isomer #1C[Si](C)(C)OCC1OC(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)C1O3549.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #10C[Si](C)(C)OCC1OC(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)C1O3590.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #11C[Si](C)(C)OCC1OC(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)C1O3545.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #12C[Si](C)(C)OCC1OC(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)C3593.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #13C[Si](C)(C)OCC1OC(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)C1O3560.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #14C[Si](C)(C)OCC1OC(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)C3563.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #15C[Si](C)(C)OCC1OC(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)C3553.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3582.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O3589.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O3583.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #19C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3577.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #2C[Si](C)(C)OCC1OC(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)C1O3559.4Semi standard non polar33892256
Amygdalin,3TMS,isomer #20C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3585.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #21C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3561.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #22C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O3550.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #23C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O3573.9Semi standard non polar33892256
Amygdalin,3TMS,isomer #24C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3584.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #25C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3586.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #26C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3582.9Semi standard non polar33892256
Amygdalin,3TMS,isomer #27C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3546.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #28C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O3574.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #29C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3556.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #3C[Si](C)(C)OCC1OC(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)C1O3586.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #30C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3543.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #31C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O3553.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #32C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3584.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #33C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3579.4Semi standard non polar33892256
Amygdalin,3TMS,isomer #34C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3585.8Semi standard non polar33892256
Amygdalin,3TMS,isomer #35C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3587.5Semi standard non polar33892256
Amygdalin,3TMS,isomer #4C[Si](C)(C)OCC1OC(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)C1O3547.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #5C[Si](C)(C)OCC1OC(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)C3588.9Semi standard non polar33892256
Amygdalin,3TMS,isomer #6C[Si](C)(C)OCC1OC(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)C1O3547.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #7C[Si](C)(C)OCC1OC(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)C1O3552.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #8C[Si](C)(C)OCC1OC(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)C1O3519.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #9C[Si](C)(C)OCC1OC(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)C3553.4Semi standard non polar33892256
Amygdalin,4TMS,isomer #1C[Si](C)(C)OCC1OC(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)C1O3464.7Semi standard non polar33892256
Amygdalin,4TMS,isomer #10C[Si](C)(C)OCC1OC(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)C3485.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #11C[Si](C)(C)OCC1OC(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)C1O3479.2Semi standard non polar33892256
Amygdalin,4TMS,isomer #12C[Si](C)(C)OCC1OC(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)C1O3442.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #13C[Si](C)(C)OCC1OC(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)C3486.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #14C[Si](C)(C)OCC1OC(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)C1O3454.4Semi standard non polar33892256
Amygdalin,4TMS,isomer #15C[Si](C)(C)OCC1OC(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)C3467.5Semi standard non polar33892256
Amygdalin,4TMS,isomer #16C[Si](C)(C)OCC1OC(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)C3452.7Semi standard non polar33892256
Amygdalin,4TMS,isomer #17C[Si](C)(C)OCC1OC(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)C1O3487.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #18C[Si](C)(C)OCC1OC(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)C3501.3Semi standard non polar33892256
Amygdalin,4TMS,isomer #19C[Si](C)(C)OCC1OC(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)C3482.2Semi standard non polar33892256
Amygdalin,4TMS,isomer #2C[Si](C)(C)OCC1OC(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)C1O3482.5Semi standard non polar33892256
Amygdalin,4TMS,isomer #20C[Si](C)(C)OCC1OC(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)C3495.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(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)C1O3515.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #22C[Si](C)(C)OC1C(CO)OC(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)C1O3483.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #23C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C3464.9Semi standard non polar33892256
Amygdalin,4TMS,isomer #24C[Si](C)(C)OC1C(CO)OC(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)C1O3503.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #25C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3483.8Semi standard non polar33892256
Amygdalin,4TMS,isomer #26C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3516.5Semi standard non polar33892256
Amygdalin,4TMS,isomer #27C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3486.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #28C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C3468.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #29C[Si](C)(C)OC1C(O)C(CO)OC(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)C1O3465.2Semi standard non polar33892256
Amygdalin,4TMS,isomer #3C[Si](C)(C)OCC1OC(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)C1O3440.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #30C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O3507.8Semi standard non polar33892256
Amygdalin,4TMS,isomer #31C[Si](C)(C)OC1C(CO)OC(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)C1O3478.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #32C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3461.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #33C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C3463.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #34C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O3467.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #35C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3511.4Semi standard non polar33892256
Amygdalin,4TMS,isomer #4C[Si](C)(C)OCC1OC(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)C3489.7Semi standard non polar33892256
Amygdalin,4TMS,isomer #5C[Si](C)(C)OCC1OC(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)C1O3494.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #6C[Si](C)(C)OCC1OC(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)C1O3456.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #7C[Si](C)(C)OCC1OC(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)C3500.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #8C[Si](C)(C)OCC1OC(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)C1O3489.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #9C[Si](C)(C)OCC1OC(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)C3500.8Semi standard non polar33892256
Amygdalin,5TMS,isomer #1C[Si](C)(C)OCC1OC(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)C1O3401.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #10C[Si](C)(C)OCC1OC(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)C3436.5Semi standard non polar33892256
Amygdalin,5TMS,isomer #11C[Si](C)(C)OCC1OC(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)C1O3374.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #12C[Si](C)(C)OCC1OC(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)C3399.9Semi standard non polar33892256
Amygdalin,5TMS,isomer #13C[Si](C)(C)OCC1OC(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)C3373.4Semi standard non polar33892256
Amygdalin,5TMS,isomer #14C[Si](C)(C)OCC1OC(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)C3405.9Semi standard non polar33892256
Amygdalin,5TMS,isomer #15C[Si](C)(C)OCC1OC(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)C3436.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(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)C1O3394.2Semi standard non polar33892256
Amygdalin,5TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3382.6Semi standard non polar33892256
Amygdalin,5TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3383.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #19C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3404.0Semi standard non polar33892256
Amygdalin,5TMS,isomer #2C[Si](C)(C)OCC1OC(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)C1O3370.6Semi standard non polar33892256
Amygdalin,5TMS,isomer #20C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3378.3Semi standard non polar33892256
Amygdalin,5TMS,isomer #21C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C3385.2Semi standard non polar33892256
Amygdalin,5TMS,isomer #3C[Si](C)(C)OCC1OC(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)C3404.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #4C[Si](C)(C)OCC1OC(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)C1O3374.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #5C[Si](C)(C)OCC1OC(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)C3396.4Semi standard non polar33892256
Amygdalin,5TMS,isomer #6C[Si](C)(C)OCC1OC(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)C3373.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #7C[Si](C)(C)OCC1OC(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)C1O3389.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #8C[Si](C)(C)OCC1OC(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)C3418.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #9C[Si](C)(C)OCC1OC(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)C3388.8Semi standard non polar33892256
Amygdalin,6TMS,isomer #1C[Si](C)(C)OCC1OC(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)C1O3331.7Semi standard non polar33892256
Amygdalin,6TMS,isomer #2C[Si](C)(C)OCC1OC(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)C3349.1Semi standard non polar33892256
Amygdalin,6TMS,isomer #3C[Si](C)(C)OCC1OC(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)C3329.2Semi standard non polar33892256
Amygdalin,6TMS,isomer #4C[Si](C)(C)OCC1OC(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)C3355.9Semi standard non polar33892256
Amygdalin,6TMS,isomer #5C[Si](C)(C)OCC1OC(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)C3363.9Semi standard non polar33892256
Amygdalin,6TMS,isomer #6C[Si](C)(C)OCC1OC(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)C3360.0Semi standard non polar33892256
Amygdalin,6TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3334.8Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3907.8Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O3935.1Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3911.5Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3936.5Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O3926.9Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O3898.4Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3940.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O4009.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4031.8Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C4036.5Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C4031.4Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4019.8Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O4001.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O4007.0Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4041.4Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4000.9Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4031.3Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4011.2Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O3989.6Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C4023.7Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C4013.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4007.5Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4006.3Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3978.9Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4015.4Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O4043.9Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4002.0Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC(CO)C(O)C1O4034.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4079.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4085.5Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4072.5Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(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)C4096.4Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4090.1Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(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)C4087.4Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(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)C4076.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(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)C1O4136.8Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(CO)OC(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)C1O4127.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(CO)OC(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)C1O4107.6Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4107.7Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4074.6Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4116.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4101.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(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)C1O4112.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O4107.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4102.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4126.0Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1C(CO)OC(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)C1O4139.0Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(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)C1O4117.1Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O4110.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1C(CO)OC(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)C1O4111.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4081.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O4118.0Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O4124.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4110.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4110.5Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4120.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4113.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4066.8Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(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)C4094.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4079.7Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4077.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(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)C1O4093.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(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)C4092.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mx-3964600000-28e032c9faa617e24d812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (3 TMS) - 70eV, Positivesplash10-0aor-3851049000-e90b077fb54d8ae5064f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0002-5891300000-fba689b4129df72c18f42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-0319400000-3553b5187f5432e0f5092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Negative-QTOFsplash10-0229-1915200000-42ea18ed3050f7c2d7102021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0w2i-4900000000-e61f4cfa248ba96097af2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-0319300000-a439d0cade12166f63ca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-0319300000-dc62f92995638c4ac5c02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-9200000000-79e3e830d8a6a67a39612021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0aba-9200000000-b38e139fc6acee04b5662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-2915100000-fb6531aeefe3f224edf42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-2925100000-8569fc4373d740c75ba32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-03dr-5900000000-4406d5189b9c0b24eddb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0w29-4900000000-72d862d413fd46f5fb942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0759-9400000000-12c917decf8164b2b2502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0229-1915200000-c364edb3e61b2dda82a72021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Positive-QTOFsplash10-001i-0910500000-43b5416a1c65aade6dd72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Positive-QTOFsplash10-00lr-0900000000-a7b743b4f6c48ceeeec32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 40V, Positive-QTOFsplash10-001i-2900000000-c994efea7d35cfc3bc8d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Negative-QTOFsplash10-0a59-1920600000-bca6d39107a0a3d2c07f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Negative-QTOFsplash10-001i-2900100000-3b83f13850f0c4b209be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 40V, Negative-QTOFsplash10-003r-6900000000-d6216be611d875daf6952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Negative-QTOFsplash10-0a4i-0709700000-92924002bf77a15529d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Negative-QTOFsplash10-014i-1912100000-f3e6a125f73a7327f2712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 40V, Negative-QTOFsplash10-00lr-5900000000-96e192d154a114a1c28d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Positive-QTOFsplash10-014i-0900300000-26cd8e61ab293ad5ea6c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Positive-QTOFsplash10-014i-2911200000-36f5a258da8c009d4a582021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013636
KNApSAcK IDC00001437
Chemspider ID2095
KEGG Compound IDC08325
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmygdalin
METLIN IDNot Available
PubChem Compound2180
PDB IDNot Available
ChEBI ID27613
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1233651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hwang HJ, Kim P, Kim CJ, Lee HJ, Shim I, Yin CS, Yang Y, Hahm DH: Antinociceptive effect of amygdalin isolated from Prunus armeniaca on formalin-induced pain in rats. Biol Pharm Bull. 2008 Aug;31(8):1559-64. [PubMed:18670089 ]
  2. Chang HK, Shin MS, Yang HY, Lee JW, Kim YS, Lee MH, Kim J, Kim KH, Kim CJ: Amygdalin induces apoptosis through regulation of Bax and Bcl-2 expressions in human DU145 and LNCaP prostate cancer cells. Biol Pharm Bull. 2006 Aug;29(8):1597-602. [PubMed:16880611 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Cytosolic beta-glucosidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Glycosidase probably involved in the intestinal absorption and metabolism of dietary flavonoid glycosides. Able to hydrolyze a broad variety of glycosides including phytoestrogens, flavonols, flavones, flavanones and cyanogens. Possesses beta-glycosylceramidase activity and may be involved in a nonlysosomal catabolic pathway of glycosylceramide.
Gene Name:
GBA3
Uniprot ID:
Q9H227
Molecular weight:
Not Available
Reactions
Prunasin + D-Glucose → Amygdalin + Waterdetails