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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:10 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040829

Secondary Accession Numbers

HMDB40829

Metabolite Identification

Common Name

N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin

Description

N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin has been detected, but not quantified in, several different foods, such as garlics (Allium sativum), onion-family vegetables, garden onions (Allium cepa), garden onion (var.), and welsh onions (Allium fistulosum). This could make N-(1-deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin.

Structure

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

HMDB0040829
     RDKit          3D
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.4362    1.6484    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    0.8314   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.4005   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.8226   -0.1598 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.7725    1.2609    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.9642   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -1.4397    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.8474   -0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -1.4815    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -0.8085   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.8594   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.4877    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -0.9329   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.4113    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    1.0198   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.3037   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    2.4170    0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.6333    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.6650    1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.1320    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4208    2.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6211    2.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    2.7210    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    1.2505    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.2293   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    2.5132   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    1.1699   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.4103    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.2526   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -2.5406    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.8686   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.5604    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -1.4419    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -1.7813   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.8336   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -1.6280   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    0.3395    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    1.9997   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    1.6532   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    2.8737    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    1.1832   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    0.9799    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -2.5560    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END


  Mrv0541 05061312092D          

 22 22  0  0  0  0            999 V2000
   -1.2747    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    6.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    6.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    6.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    7.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    5.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    6.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    7.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    7.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    7.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    5.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    5.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    6.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22  3  1  0  0  0  0
 22  5  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040829

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)

> <INCHI_KEY>
HXMZQSGMNGTGGB-UHFFFAOYSA-N

> <FORMULA>
C12H21NO8S

> <MOLECULAR_WEIGHT>
339.362

> <EXACT_MASS>
339.098787343

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08297655359087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.750284270044238

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.684629605364853

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2945204227227292

> <JCHEM_PKA_STRONGEST_BASIC>
7.830877484551772

> <JCHEM_POLAR_SURFACE_AREA>
156.54999999999998

> <JCHEM_REFRACTIVITY>
76.5967

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040829
     RDKit          3D
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.4362    1.6484    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    0.8314   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.4005   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.8226   -0.1598 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.7725    1.2609    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.9642   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -1.4397    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.8474   -0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -1.4815    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -0.8085   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.8594   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.4877    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -0.9329   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.4113    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    1.0198   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.3037   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    2.4170    0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.6333    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.6650    1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.1320    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4208    2.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6211    2.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    2.7210    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    1.2505    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.2293   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    2.5132   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    1.1699   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.4103    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.2526   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -2.5406    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.8686   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.5604    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -1.4419    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -1.7813   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.8336   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -1.6280   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    0.3395    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    1.9997   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    1.6532   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    2.8737    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    1.1832   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    0.9799    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -2.5560    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.379  12.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.046  11.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.288  12.140   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.333  10.426   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.955  12.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.956  11.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.289  11.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.323  11.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.796  13.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.280  13.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.289   9.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.290  12.140   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.623  12.140   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      12.840  11.338   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.786  14.232   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.753  14.767   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.623   9.060   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.955   9.060   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.300  13.320   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.622   9.830   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.817  10.693   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       1.622  11.370   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   22                                                       
CONECT    4    8   21                                                       
CONECT    5    7   22                                                       
CONECT    6   12   13                                                       
CONECT    7    5   11   13                                                  
CONECT    8    4    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   12   16                                                  
CONECT   11    7   17   18                                                  
CONECT   12    6   10   19   21                                             
CONECT   13    6    7                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   22                                                            
CONECT   21    4   12                                                       
CONECT   22    3    5   20                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0040829
HETATM    1  C1  UNL     1       6.436   1.648   0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.499   0.831  -0.459  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.243   1.401  -1.013  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.794   0.823  -0.160  1.00  0.00           S  
HETATM    5  O1  UNL     1       2.773   1.261   1.280  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.683  -0.964  -0.286  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.422  -1.440   0.459  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.245  -0.847  -0.120  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.977  -1.481   0.293  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.154  -0.808  -0.364  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.111  -0.859  -1.734  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.308  -1.488   0.071  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.450  -0.933  -0.542  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.679   0.411   0.065  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.820   1.020  -0.456  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.499   1.304  -0.222  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.596   2.417   0.611  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.181   0.633   0.069  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.992   0.665   1.449  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.560  -1.132   1.902  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.714  -0.421   2.488  1.00  0.00           O  
HETATM   22  O8  UNL     1       2.625  -1.621   2.638  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.286   2.721   0.035  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.352   1.251   0.440  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.651  -0.229  -0.457  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.262   2.513  -0.935  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.144   1.170  -2.101  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.563  -1.410   0.209  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.601  -1.253  -1.354  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.390  -2.541   0.280  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.282  -0.869  -1.161  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.900  -2.560   0.011  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.053  -1.442   1.385  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.232  -1.781  -2.091  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.218  -0.834  -1.609  1.00  0.00           H  
HETATM   36  H14 UNL     1      -5.292  -1.628  -0.376  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.839   0.339   1.166  1.00  0.00           H  
HETATM   38  H16 UNL     1      -5.719   2.000  -0.237  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.586   1.653  -1.265  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.700   2.874   0.704  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.396   1.183  -0.489  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.795   0.980   1.926  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.969  -2.556   2.385  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   26   27
CONECT    4    5    5    6
CONECT    6    7   28   29
CONECT    7    8   20   30
CONECT    8    9   31
CONECT    9   10   32   33
CONECT   10   11   12   18
CONECT   11   34
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   41
CONECT   19   42
CONECT   20   21   21   22
CONECT   22   43
END

HMDB0040829
     RDKit          3D
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.4362    1.6484    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    0.8314   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.4005   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.8226   -0.1598 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.7725    1.2609    1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.9642   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -1.4397    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -0.8474   -0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -1.4815    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -0.8085   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.8594   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.4877    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -0.9329   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.4113    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    1.0198   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.3037   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    2.4170    0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.6333    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.6650    1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.1320    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4208    2.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6211    2.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    2.7210    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    1.2505    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.2293   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    2.5132   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    1.1699   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.4103    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.2526   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -2.5406    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.8686   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.5604    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -1.4419    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -1.7813   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.8336   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -1.6280   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    0.3395    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    1.9997   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    1.6532   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    2.8737    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    1.1832   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    0.9799    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -2.5560    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoate	HMDB
3-(Prop-2-ene-1-sulphinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoate	HMDB
3-(Prop-2-ene-1-sulphinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid	HMDB

Chemical Formula

C₁₂H₂₁NO₈S

Average Molecular Weight

339.362

Monoisotopic Molecular Weight

339.098787343

IUPAC Name

3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid

Traditional Name

3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid

CAS Registry Number

149340-22-7

SMILES

OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)

InChI Key

HXMZQSGMNGTGGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Monosaccharide
Oxane
Hemiacetal
Allyl sulfur compound
Amino acid
Secondary alcohol
Sulfoxide
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Polyol
Secondary amine
Oxacycle
Sulfinyl compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organosulfur compound
Organic oxide
Amine
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040829)
Cytoplasm (HMDB: HMDB0040829)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040829)

Source

Exogenous

Exogenous (HMDB: HMDB0040829)

Food

Food (HMDB: HMDB0040829)

Herb and spice

Herb

Garlic (FooDB: FOOD00008)
Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Endogenous

Plant

Plant (HMDB: HMDB0040829)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040829)

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	45.7 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.8	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	76.6 m³·mol⁻¹	ChemAxon
Polarizability	32.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.168	31661259
DarkChem	[M-H]-	172.744	31661259
DeepCCS	[M+H]+	171.578	30932474
DeepCCS	[M-H]-	169.22	30932474
DeepCCS	[M-2H]-	202.164	30932474
DeepCCS	[M+Na]+	177.725	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.8	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	178.8	32859911
AllCCS	[M-H]-	172.6	32859911
AllCCS	[M+Na-2H]-	172.8	32859911
AllCCS	[M+HCOO]-	173.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.24 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5626 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	433.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	698.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	275.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	26.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	317.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	271.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	925.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	994.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	722.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	489.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	424.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin	OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O	4322.5	Standard polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin	OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O	2221.8	Standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin	OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O	2734.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TMS,isomer #1	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O)C1O)C(=O)O	2859.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TMS,isomer #2	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O)C1O)C(=O)O	2833.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TMS,isomer #3	C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O[Si](C)(C)C	2850.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TMS,isomer #4	C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O[Si](C)(C)C)C(=O)O	2780.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TMS,isomer #5	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C)C1O)C(=O)O	2818.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TMS,isomer #6	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)[Si](C)(C)C	2844.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #1	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O)C(=O)O	2808.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #10	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2741.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #11	C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2717.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #12	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O)C(O)C1O)[Si](C)(C)C	2823.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #13	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2759.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #14	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2809.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #15	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2822.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #2	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O	2812.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #3	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O	2748.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #4	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C	2773.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #5	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2837.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #6	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O)C(=O)O	2777.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #7	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C)C(=O)O	2766.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #8	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O)C1O)C(=O)O[Si](C)(C)C	2777.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TMS,isomer #9	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O)C(O)C1O)[Si](C)(C)C	2848.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #1	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O	2755.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #10	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2797.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #11	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2738.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #12	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2706.2	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #13	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2816.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #14	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2679.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #15	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2810.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #16	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O)C(O)C1O)[Si](C)(C)C	2819.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #17	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2684.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #18	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2782.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #19	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2757.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #2	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O	2720.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #20	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2800.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #3	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C	2728.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #4	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2848.2	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #5	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2728.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #6	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2708.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #7	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2833.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #8	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2663.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TMS,isomer #9	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2797.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #1	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2712.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #10	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2759.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #11	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2667.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #12	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2810.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #13	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2776.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #14	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2759.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #15	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2758.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #2	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2679.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #3	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2824.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #4	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2665.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #5	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2806.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #6	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2807.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #7	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2654.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #8	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2806.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TMS,isomer #9	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2787.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,5TMS,isomer #1	C=CCS(=O)CC(NCC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2646.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,5TMS,isomer #2	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2820.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,5TMS,isomer #3	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2784.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,5TMS,isomer #4	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2775.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,5TMS,isomer #5	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2779.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,5TMS,isomer #6	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2782.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,6TMS,isomer #1	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2798.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,6TMS,isomer #1	C=CCS(=O)CC(C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3448.0	Standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TBDMS,isomer #1	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O	3104.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TBDMS,isomer #2	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O)C(=O)O	3085.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TBDMS,isomer #3	C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3111.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TBDMS,isomer #4	C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3030.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TBDMS,isomer #5	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3075.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,1TBDMS,isomer #6	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3122.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #1	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O	3278.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #10	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3251.2	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #11	C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3224.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #12	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)OCC(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3350.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #13	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3247.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #14	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #15	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3314.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #2	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3259.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #3	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3229.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #4	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3261.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #5	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3329.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #6	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3256.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #7	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3229.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #8	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3268.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,2TBDMS,isomer #9	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3349.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #1	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3411.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #10	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3508.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #11	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3408.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #12	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3389.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #13	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3516.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #14	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3374.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #15	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3511.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #16	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3549.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #17	C=CCS(=O)CC(NCC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3387.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #18	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3508.0	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #19	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.2	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #2	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3389.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #20	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3503.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #3	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3407.1	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #4	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3538.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #5	C=CCS(=O)CC(NCC1(O)OCC(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)C(=O)O	3390.6	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #6	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3389.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #7	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(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	3506.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #8	C=CCS(=O)CC(NCC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3367.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,3TBDMS,isomer #9	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3493.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #1	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(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)C(=O)O	3550.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #10	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3673.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #11	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3550.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #12	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3707.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #13	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3700.9	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #14	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3681.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #15	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3685.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #2	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3548.5	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #3	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(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	3720.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #4	C=CCS(=O)CC(NCC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3539.3	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #5	C=CCS(=O)CC(C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3699.7	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #6	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3718.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #7	C=CCS(=O)CC(NCC1(O)OCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3527.4	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #8	C=CCS(=O)CC(C(=O)O)N(CC1(O)OCC(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)[Si](C)(C)C(C)(C)C	3698.8	Semi standard non polar	33892256
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin,4TBDMS,isomer #9	C=CCS(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)OCC(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	3685.9	Semi standard non polar	33892256

Spectra

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

FDB020650

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

75052012

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 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin (HMDB0040829)

MOL for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

3D MOL for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

3D SDF for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

3D-SDF for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

PDB for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

3D PDB for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

SMILES for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

INCHI for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

Structure for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

3D Structure for HMDB0040829 (N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized