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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:39 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032767

Secondary Accession Numbers

HMDB32767

Metabolite Identification

Common Name

Sphalleroside A

Description

Sphalleroside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Sphalleroside A has been detected, but not quantified in, herbs and spices. This could make sphalleroside a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sphalleroside A.

Structure

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

HMDB0032767
     RDKit          3D
Sphalleroside A
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2416    1.5408    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.4945    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.9237    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    0.8305   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.0121   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0205   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -1.8204   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.2082   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.2557   -2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -3.5624   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.4021   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.6500   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.0039   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.4313   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.9643   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.3250   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    2.2801    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.0268   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124    0.6197    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.5709    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -1.7070    1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.9451    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.9522    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.6072   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036    1.8921    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    1.2228    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.1449    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.2444    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    2.8372    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    0.1715   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -2.5881   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -3.6280   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -3.7077   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -4.2621   -2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    0.8211    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.0803   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    3.1159   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    2.6350    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    2.7063    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -0.8449   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.7957   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.1439    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.3254    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -2.0024    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.6323    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.2758    0.4129 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  4  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

  Mrv0541 05061306412D          

 24 25  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032767

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(CC=C)C=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-3-4-8-5-9(18)15(22-2)10(6-8)23-16-14(21)13(20)12(19)11(7-17)24-16/h3,5-6,11-14,16-21H,1,4,7H2,2H3

> <INCHI_KEY>
PCHIAQZAMZOONE-UHFFFAOYSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.3411

> <EXACT_MASS>
342.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93143688698687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-hydroxy-2-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.03894654666666701

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201825126329718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8651152536701

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549491806

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
82.91470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-hydroxy-2-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032767
     RDKit          3D
Sphalleroside A
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2416    1.5408    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.4945    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.9237    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    0.8305   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.0121   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0205   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -1.8204   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.2082   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.2557   -2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -3.5624   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.4021   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.6500   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.0039   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.4313   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.9643   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.3250   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    2.2801    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.0268   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124    0.6197    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.5709    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -1.7070    1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.9451    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.9522    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.6072   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036    1.8921    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    1.2228    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.1449    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.2444    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    2.8372    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    0.1715   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -2.5881   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -3.6280   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -3.7077   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -4.2621   -2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    0.8211    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.0803   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    3.1159   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    2.6350    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    2.7063    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -0.8449   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.7957   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.1439    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.3254    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -2.0024    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.6323    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.2758    0.4129 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  4  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   22                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   17                                                       
CONECT    8    4    5    6                                                  
CONECT    9    5   15   18                                                  
CONECT   10    6   15   23                                                  
CONECT   11    7   12   24                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   16   21                                                  
CONECT   15    9   10   22                                                  
CONECT   16   14   23   24                                                  
CONECT   17    7                                                            
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22    2   15                                                       
CONECT   23   10   16                                                       
CONECT   24   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032767
HETATM    1  C1  UNL     1       5.242   1.541   2.377  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.987   1.494   1.966  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.613   1.924   0.597  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.983   0.830  -0.185  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.806   0.012  -0.934  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.246  -1.021  -1.678  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.105  -1.820  -2.417  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.879  -1.208  -1.654  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.373  -2.256  -2.416  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.215  -3.562  -1.898  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.035  -0.402  -0.911  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.287  -0.650  -0.940  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.349  -0.004  -0.297  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.209   0.431  -1.273  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.393   0.964  -0.892  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.355   2.325  -0.269  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.590   2.280   0.879  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.181  -0.027  -0.067  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.312   0.620   0.409  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.374  -0.571   1.087  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.078  -1.707   1.549  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.985  -0.945   0.704  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.185  -0.952   1.847  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.616   0.607  -0.189  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.004   1.892   1.718  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.481   1.223   3.374  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.218   1.145   2.617  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.545   2.244   0.052  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.970   2.837   0.610  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.892   0.171  -0.946  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.808  -2.588  -2.985  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.800  -3.628  -0.967  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.131  -3.708  -1.714  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.615  -4.262  -2.661  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.915   0.821   0.300  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.005   1.080  -1.843  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.044   3.116  -0.972  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.388   2.635   0.068  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.992   2.706   1.658  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.477  -0.845  -0.731  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.962   0.796  -0.318  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.368   0.144   1.924  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.481  -2.325   2.038  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.977  -2.002   0.324  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.682  -0.632   2.647  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.025   1.276   0.413  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4   28   29
CONECT    4    5    5   24
CONECT    5    6   30
CONECT    6    7    8    8
CONECT    7   31
CONECT    8    9   11
CONECT    9   10
CONECT   10   32   33   34
CONECT   11   12   24   24
CONECT   12   13
CONECT   13   14   22   35
CONECT   14   15
CONECT   15   16   18   36
CONECT   16   17   37   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44
CONECT   23   45
CONECT   24   46
END

HMDB0032767
     RDKit          3D
Sphalleroside A
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2416    1.5408    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.4945    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.9237    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    0.8305   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.0121   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0205   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -1.8204   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.2082   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -2.2557   -2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -3.5624   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.4021   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.6500   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.0039   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.4313   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.9643   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.3250   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    2.2801    0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.0268   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124    0.6197    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.5709    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -1.7070    1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.9451    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.9522    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.6072   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036    1.8921    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    1.2228    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.1449    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.2444    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    2.8372    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    0.1715   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -2.5881   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -3.6280   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -3.7077   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -4.2621   -2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    0.8211    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.0803   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    3.1159   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    2.6350    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    2.7063    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -0.8449   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.7957   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.1439    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.3254    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -2.0024    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.6323    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.2758    0.4129 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  4  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₈

Average Molecular Weight

342.3411

Monoisotopic Molecular Weight

342.13146768

IUPAC Name

2-[3-hydroxy-2-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[3-hydroxy-2-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

192324-34-8

SMILES

COC1=C(O)C=C(CC=C)C=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H22O8/c1-3-4-8-5-9(18)15(22-2)10(6-8)23-16-14(21)13(20)12(19)11(7-17)24-16/h3,5-6,11-14,16-21H,1,4,7H2,2H3

InChI Key

PCHIAQZAMZOONE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032767)
Cytoplasm (HMDB: HMDB0032767)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032767)

Source

Exogenous

Exogenous (HMDB: HMDB0032767)

Food

Food (HMDB: HMDB0032767)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032767)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032767)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 186 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	11850 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.2 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	0.039	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.91 m³·mol⁻¹	ChemAxon
Polarizability	33.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	178.374	31661259
DarkChem	[M-H]-	176.602	31661259
DeepCCS	[M+H]+	177.998	30932474
DeepCCS	[M-H]-	175.64	30932474
DeepCCS	[M-2H]-	209.518	30932474
DeepCCS	[M+Na]+	184.744	30932474
AllCCS	[M+H]+	182.1	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sphalleroside A	COC1=C(O)C=C(CC=C)C=C1OC1OC(CO)C(O)C(O)C1O	3906.3	Standard polar	33892256
Sphalleroside A	COC1=C(O)C=C(CC=C)C=C1OC1OC(CO)C(O)C(O)C1O	2987.6	Standard non polar	33892256
Sphalleroside A	COC1=C(O)C=C(CC=C)C=C1OC1OC(CO)C(O)C(O)C1O	2882.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sphalleroside A,1TMS,isomer #1	C=CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2814.2	Semi standard non polar	33892256
Sphalleroside A,1TMS,isomer #2	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	2794.6	Semi standard non polar	33892256
Sphalleroside A,1TMS,isomer #3	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2791.9	Semi standard non polar	33892256
Sphalleroside A,1TMS,isomer #4	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2776.6	Semi standard non polar	33892256
Sphalleroside A,1TMS,isomer #5	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2795.0	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #1	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2752.1	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #10	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2744.4	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #2	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2743.3	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #3	C=CCC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2726.2	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #4	C=CCC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2749.9	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #5	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2747.2	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #6	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2722.4	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #7	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2753.3	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #8	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2727.4	Semi standard non polar	33892256
Sphalleroside A,2TMS,isomer #9	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2734.8	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #1	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2707.2	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #10	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2703.5	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #2	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2679.6	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #3	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2712.3	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #4	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2690.9	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #5	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2699.6	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #6	C=CCC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2694.8	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #7	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2700.0	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #8	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2729.0	Semi standard non polar	33892256
Sphalleroside A,3TMS,isomer #9	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2709.6	Semi standard non polar	33892256
Sphalleroside A,4TMS,isomer #1	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C)=C1	2723.2	Semi standard non polar	33892256
Sphalleroside A,4TMS,isomer #2	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2743.3	Semi standard non polar	33892256
Sphalleroside A,4TMS,isomer #3	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2723.0	Semi standard non polar	33892256
Sphalleroside A,4TMS,isomer #4	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2707.5	Semi standard non polar	33892256
Sphalleroside A,4TMS,isomer #5	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2753.7	Semi standard non polar	33892256
Sphalleroside A,5TMS,isomer #1	C=CCC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C1	2794.2	Semi standard non polar	33892256
Sphalleroside A,1TBDMS,isomer #1	C=CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3081.4	Semi standard non polar	33892256
Sphalleroside A,1TBDMS,isomer #2	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3028.8	Semi standard non polar	33892256
Sphalleroside A,1TBDMS,isomer #3	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3040.7	Semi standard non polar	33892256
Sphalleroside A,1TBDMS,isomer #4	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3026.4	Semi standard non polar	33892256
Sphalleroside A,1TBDMS,isomer #5	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3044.2	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #1	C=CCC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3239.4	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #10	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3225.4	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #2	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3252.4	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #3	C=CCC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3238.3	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #4	C=CCC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3254.3	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #5	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3220.5	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #6	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3197.3	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #7	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3216.4	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #8	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3214.8	Semi standard non polar	33892256
Sphalleroside A,2TBDMS,isomer #9	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3221.7	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #1	C=CCC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3404.1	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #10	C=CCC1=CC(O)=C(OC)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3392.8	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #2	C=CCC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3383.3	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #3	C=CCC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3404.1	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #4	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3401.2	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #5	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3415.7	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #6	C=CCC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3413.4	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #7	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3391.2	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #8	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3426.5	Semi standard non polar	33892256
Sphalleroside A,3TBDMS,isomer #9	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3391.9	Semi standard non polar	33892256
Sphalleroside A,4TBDMS,isomer #1	C=CCC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3592.7	Semi standard non polar	33892256
Sphalleroside A,4TBDMS,isomer #2	C=CCC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3633.0	Semi standard non polar	33892256
Sphalleroside A,4TBDMS,isomer #3	C=CCC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3592.8	Semi standard non polar	33892256
Sphalleroside A,4TBDMS,isomer #4	C=CCC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C1	3592.0	Semi standard non polar	33892256
Sphalleroside A,4TBDMS,isomer #5	C=CCC1=CC(O)=C(OC)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3605.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sphalleroside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-9344000000-9f2edbb531f3ae770a89	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphalleroside A GC-MS (4 TMS) - 70eV, Positive	splash10-014i-1163129000-c3852686cc281ea6184d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sphalleroside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 10V, Positive-QTOF	splash10-001l-0905000000-1041188f0851849bb3b0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 20V, Positive-QTOF	splash10-001i-1900000000-c077b34504ba2ae72a06	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 40V, Positive-QTOF	splash10-015c-3900000000-fccd8737c0fcbedd0f6b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 10V, Negative-QTOF	splash10-002f-1809000000-37ebbdb3b2cbbb446d0b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 20V, Negative-QTOF	splash10-01t9-1901000000-ec43bd57640aa1252aca	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 40V, Negative-QTOF	splash10-03fr-2900000000-fd0639f51a793fba348f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 10V, Positive-QTOF	splash10-000x-0903000000-b6a3d0b99b9b9ef38813	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 20V, Positive-QTOF	splash10-001u-0912000000-7bb83b23bcd0df8accb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 40V, Positive-QTOF	splash10-0537-8900000000-c5754245bd241c24f4bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 10V, Negative-QTOF	splash10-0006-0109000000-721b2cb637682b1b5a6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 20V, Negative-QTOF	splash10-002b-1910000000-23f9450bc346f097f4a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sphalleroside A 40V, Negative-QTOF	splash10-0nmm-4900000000-ea32b0f18145e8dd141e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010734

KNApSAcK ID

C00057996

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

131751300

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1831431

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 Sphalleroside A (HMDB0032767)

MOL for HMDB0032767 (Sphalleroside A)

3D MOL for HMDB0032767 (Sphalleroside A)

3D SDF for HMDB0032767 (Sphalleroside A)

3D-SDF for HMDB0032767 (Sphalleroside A)

PDB for HMDB0032767 (Sphalleroside A)

3D PDB for HMDB0032767 (Sphalleroside A)

SMILES for HMDB0032767 (Sphalleroside A)

INCHI for HMDB0032767 (Sphalleroside A)

Structure for HMDB0032767 (Sphalleroside A)

3D Structure for HMDB0032767 (Sphalleroside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra