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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:46 UTC

Update Date

2022-03-07 02:52:14 UTC

HMDB ID

HMDB0029647

Secondary Accession Numbers

HMDB29647

Metabolite Identification

Common Name

Domesticoside

Description

Domesticoside, also known as pleoside, 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. Based on a literature review very few articles have been published on Domesticoside.

Structure

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

HMDB0029647
     RDKit          3D
Domesticoside
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.7841    4.2604   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    3.5731   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.2516   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    1.6497    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.3235    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.2381    1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -0.3870    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.7671    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -2.4142    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -2.4199    1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.1824    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -0.3761    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.9740    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.1651   -1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -0.2736   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.5284   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -1.8359   -2.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.4647   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.3253   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.0073    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.7840    1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -0.2831    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.4725    2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    1.5320   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    5.3453   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    3.9322   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    4.2064    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    2.1989    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3109    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.4500    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -2.4923    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -1.9354    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.0268    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.7852   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.2324   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.1427   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -2.1883   -3.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.5004   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191   -0.9589   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -2.0779    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -1.3319    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.7563    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.5704    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    2.0293   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 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  3  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv0541 02241210542D          

 24 25  0  0  0  0            999 V2000
    1.7868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029647

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O9/c1-6(17)11-8(18)3-7(22-2)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3

> <INCHI_KEY>
XERRGONJPVYTDB-UHFFFAOYSA-N

> <FORMULA>
C15H20O9

> <MOLECULAR_WEIGHT>
344.3139

> <EXACT_MASS>
344.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76927391455605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.8519766676666669

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203019929808663

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.078685893528284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304825

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
79.03020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029647
     RDKit          3D
Domesticoside
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.7841    4.2604   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    3.5731   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.2516   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    1.6497    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.3235    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.2381    1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -0.3870    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.7671    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -2.4142    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -2.4199    1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.1824    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -0.3761    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.9740    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.1651   -1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -0.2736   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.5284   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -1.8359   -2.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.4647   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.3253   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.0073    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.7840    1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -0.2831    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.4725    2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    1.5320   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    5.3453   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    3.9322   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    4.2064    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    2.1989    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3109    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.4500    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -2.4923    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -1.9354    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.0268    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.7852   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.2324   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.1427   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -2.1883   -3.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.5004   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191   -0.9589   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -2.0779    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -1.3319    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.7563    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.5704    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    2.0293   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 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  3  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.667   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.667  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.666   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.666   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.001   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.335   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.002   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.002   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.666  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.666  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.335  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.667  -1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.001  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.667   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.667  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2                                                            
CONECT   14   15                                                            
CONECT   15    8   14   16                                                  
CONECT   16   15   17   19                                                  
CONECT   17   10   16   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   21                                                            
CONECT   21    1   20   22                                                  
CONECT   22   21                                                            
CONECT   23    4   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0029647
HETATM    1  C1  UNL     1       3.784   4.260  -0.537  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.555   3.573  -0.563  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.488   2.252  -0.142  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.650   1.650   0.293  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.625   0.324   0.724  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.817  -0.238   1.152  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.446  -0.387   0.718  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.488  -1.767   1.179  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.754  -2.414   1.647  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.417  -2.420   1.174  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.241   0.182   0.285  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.073  -0.376   0.230  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.069  -0.974   0.195  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.656  -1.165  -1.080  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.648  -0.274  -1.374  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.073  -0.528  -2.816  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.544  -1.836  -2.970  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.894  -0.465  -0.533  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.810  -1.325  -1.087  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.421  -1.007   0.824  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.393  -0.784   1.765  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.121  -0.283   1.103  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.799  -0.472   2.434  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.332   1.532  -0.141  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.576   5.345  -0.779  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.491   3.932  -1.333  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.307   4.206   0.435  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.580   2.199   0.301  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.661   0.311   1.143  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.474  -3.450   1.990  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.503  -2.492   0.852  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.172  -1.935   2.547  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.069  -2.027   0.621  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.333   0.785  -1.317  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.324  -0.232  -3.551  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.968   0.143  -2.972  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.435  -2.188  -3.881  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.395   0.500  -0.314  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.719  -0.959  -1.202  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.185  -2.078   0.667  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.167  -1.332   1.551  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.183   0.756   0.783  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.664  -0.570   2.944  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.434   2.029  -0.487  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    7    7
CONECT    6   29
CONECT    7    8   11
CONECT    8    9   10   10
CONECT    9   30   31   32
CONECT   11   12   24   24
CONECT   12   13
CONECT   13   14   22   33
CONECT   14   15
CONECT   15   16   18   34
CONECT   16   17   35   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   43
CONECT   24   44
END

HMDB0029647
     RDKit          3D
Domesticoside
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.7841    4.2604   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    3.5731   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.2516   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    1.6497    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.3235    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.2381    1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -0.3870    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.7671    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -2.4142    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -2.4199    1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.1824    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -0.3761    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.9740    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.1651   -1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -0.2736   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.5284   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -1.8359   -2.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.4647   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -1.3253   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.0073    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.7840    1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -0.2831    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.4725    2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    1.5320   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    5.3453   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    3.9322   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    4.2064    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    2.1989    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3109    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.4500    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -2.4923    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -1.9354    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.0268    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.7852   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.2324   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.1427   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -2.1883   -3.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    0.5004   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191   -0.9589   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -2.0779    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -1.3319    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.7563    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.5704    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    2.0293   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 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  3  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pleoside	HMDB

Chemical Formula

C₁₅H₂₀O₉

Average Molecular Weight

344.3139

Monoisotopic Molecular Weight

344.110732238

IUPAC Name

1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

Traditional Name

1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

CAS Registry Number

24587-97-1

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O)=C1

InChI Identifier

InChI=1S/C15H20O9/c1-6(17)11-8(18)3-7(22-2)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3

InChI Key

XERRGONJPVYTDB-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
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Methoxyphenol
Acetophenone
Phenylketone
Phenoxy compound
Phenol ether
Benzoyl
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029647)
Cytoplasm (HMDB: HMDB0029647)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029647)

Source

Endogenous

Endogenous (HMDB: HMDB0029647)

Plant

Plant (HMDB: HMDB0029647)

Exogenous

Food

Food (HMDB: HMDB0029647)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029647)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	60390 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	11.4 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-0.85	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	32.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	181.014	31661259
DarkChem	[M-H]-	178.557	31661259
DeepCCS	[M+H]+	183.454	30932474
DeepCCS	[M-H]-	180.93	30932474
DeepCCS	[M-2H]-	215.352	30932474
DeepCCS	[M+Na]+	191.642	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	177.0	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.	4.1 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1399 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	130.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1398.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	83.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.8 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	316.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	292.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	624.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	267.8 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	997.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	480.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	382.1 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	263.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Domesticoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O)=C1	3538.4	Standard polar	33892256
Domesticoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O)=C1	2922.1	Standard non polar	33892256
Domesticoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O)=C1	2996.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Domesticoside,1TMS,isomer #1	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	2870.9	Semi standard non polar	33892256
Domesticoside,1TMS,isomer #2	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2863.3	Semi standard non polar	33892256
Domesticoside,1TMS,isomer #3	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2853.2	Semi standard non polar	33892256
Domesticoside,1TMS,isomer #4	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2869.2	Semi standard non polar	33892256
Domesticoside,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2938.7	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2841.7	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2852.8	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #2	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2807.8	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #3	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2806.9	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #4	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2811.7	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2854.7	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #6	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2804.0	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #7	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2806.4	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2860.9	Semi standard non polar	33892256
Domesticoside,2TMS,isomer #9	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2829.8	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2805.0	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2828.5	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2796.5	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2805.1	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #4	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2797.2	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #5	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2824.1	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #6	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2795.0	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2823.2	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2833.2	Semi standard non polar	33892256
Domesticoside,3TMS,isomer #9	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2814.7	Semi standard non polar	33892256
Domesticoside,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2811.6	Semi standard non polar	33892256
Domesticoside,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2834.4	Semi standard non polar	33892256
Domesticoside,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2805.6	Semi standard non polar	33892256
Domesticoside,4TMS,isomer #4	COC1=CC(O)=C(C(C)=O)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	2829.9	Semi standard non polar	33892256
Domesticoside,4TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C)=C1	2815.4	Semi standard non polar	33892256
Domesticoside,5TMS,isomer #1	COC1=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(C(C)=O)C(O[Si](C)(C)C)=C1	2862.7	Semi standard non polar	33892256
Domesticoside,1TBDMS,isomer #1	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3105.4	Semi standard non polar	33892256
Domesticoside,1TBDMS,isomer #2	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3141.6	Semi standard non polar	33892256
Domesticoside,1TBDMS,isomer #3	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3134.4	Semi standard non polar	33892256
Domesticoside,1TBDMS,isomer #4	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3138.0	Semi standard non polar	33892256
Domesticoside,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3184.7	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3334.6	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3355.3	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #2	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3301.3	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #3	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3312.5	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #4	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3295.4	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3372.2	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #6	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3319.0	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #7	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3316.0	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3374.4	Semi standard non polar	33892256
Domesticoside,2TBDMS,isomer #9	COC1=CC(O)=C(C(C)=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3329.3	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3505.7	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3534.3	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3522.2	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3502.0	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #4	COC1=CC(O)=C(C(C)=O)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	3499.5	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #5	COC1=CC(O)=C(C(C)=O)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	3527.7	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #6	COC1=CC(O)=C(C(C)=O)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	3496.1	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3525.4	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3523.2	Semi standard non polar	33892256
Domesticoside,3TBDMS,isomer #9	COC1=CC(O)=C(C(C)=O)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	3478.1	Semi standard non polar	33892256
Domesticoside,4TBDMS,isomer #1	COC1=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(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3698.9	Semi standard non polar	33892256
Domesticoside,4TBDMS,isomer #2	COC1=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(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3730.4	Semi standard non polar	33892256
Domesticoside,4TBDMS,isomer #3	COC1=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(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3694.6	Semi standard non polar	33892256
Domesticoside,4TBDMS,isomer #4	COC1=CC(O)=C(C(C)=O)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	3712.0	Semi standard non polar	33892256
Domesticoside,4TBDMS,isomer #5	COC1=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(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	3684.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Domesticoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0729-9345000000-e392b4f54f6750e163fb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Domesticoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-1152029000-9c77ba6b6e7f22d45345	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Domesticoside 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 - Domesticoside 10V, Positive-QTOF	splash10-001j-0908000000-9408c8b3a2f2b5d5046f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 20V, Positive-QTOF	splash10-001i-0900000000-0e42f97936559ec7591e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 40V, Positive-QTOF	splash10-0159-1900000000-cbf4aecea5aa13fb55a0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 10V, Negative-QTOF	splash10-000x-0619000000-1483e331eb8453f60c49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 20V, Negative-QTOF	splash10-001i-1922000000-022a36c0b87681347a16	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 40V, Negative-QTOF	splash10-001i-2900000000-384b5a720dd4fd5486c9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 10V, Negative-QTOF	splash10-0006-0409000000-f4ba43c9b7262fc140ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 20V, Negative-QTOF	splash10-001r-2911000000-27ee6db6ef7e05bff1c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 40V, Negative-QTOF	splash10-001l-7910000000-e02507d9823338b757d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 10V, Positive-QTOF	splash10-000t-0509000000-8441698a33a7695d64a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 20V, Positive-QTOF	splash10-0159-0901000000-84fd8cd6ef3951df27e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Domesticoside 40V, Positive-QTOF	splash10-001i-3920000000-801d3bc943933a7fc859	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

FDB000818

KNApSAcK ID

C00057284

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

75072039

PDB ID

Not Available

ChEBI ID

168004

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810741

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 Domesticoside (HMDB0029647)

MOL for HMDB0029647 (Domesticoside)

3D MOL for HMDB0029647 (Domesticoside)

3D SDF for HMDB0029647 (Domesticoside)

3D-SDF for HMDB0029647 (Domesticoside)

PDB for HMDB0029647 (Domesticoside)

3D PDB for HMDB0029647 (Domesticoside)

SMILES for HMDB0029647 (Domesticoside)

INCHI for HMDB0029647 (Domesticoside)

Structure for HMDB0029647 (Domesticoside)

3D Structure for HMDB0029647 (Domesticoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra