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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:46:56 UTC

Update Date

2021-09-23 20:46:57 UTC

HMDB ID

HMDB0302801

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cornoside

Description

Cornoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cornoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Cornoside can be found in olive, which makes cornoside a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302801
     RDKit          3D
Cornoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.8564   -1.6179   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.9381   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.3866    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    0.3035    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.5675    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.9689    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.0113    2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.1708    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -0.4135    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -0.1256    0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2344    0.6483   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    1.0403   -1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4835    1.8178   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    2.2551   -2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.0730   -1.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6988    0.3475   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -1.3894   -0.6762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7606   -2.2768   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.3875    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3972   -1.6524    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.0098   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.7087   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -0.5587    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    0.7141    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    2.2700    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -1.0767    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.5226    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.2758    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -0.1616    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.4912    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    1.7742   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.0911   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6318   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    2.4179   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -0.2142   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.4116   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -1.8626   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -1.7566   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.2265    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.0862    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.1536   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.1169   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 19 10  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  1
 12 31  1  1
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  6
 16 36  1  0
 17 37  1  1
 18 38  1  0
 19 39  1  6
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv0541 02241221132D          

 22 23  0  0  1  0            999 V2000
    1.8661   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -5.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2930    0.8224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7302    1.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5547    1.4933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9420    0.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5048    0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    2.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 13 20  1  6  0  0  0
 12 21  1  1  0  0  0
  3 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302801

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1

> <INCHI_KEY>
VTVARPTUBCBNJX-WJTVCTBASA-N

> <FORMULA>
C14H20O8

> <MOLECULAR_WEIGHT>
316.3038

> <EXACT_MASS>
316.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.38747566248566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.068271568

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.124585589922198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20144012081371

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410603933

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
75.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302801
     RDKit          3D
Cornoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.8564   -1.6179   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.9381   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.3866    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    0.3035    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.5675    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.9689    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.0113    2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.1708    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -0.4135    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -0.1256    0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2344    0.6483   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    1.0403   -1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4835    1.8178   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    2.2551   -2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.0730   -1.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6988    0.3475   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -1.3894   -0.6762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7606   -2.2768   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.3875    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3972   -1.6524    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.0098   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.7087   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -0.5587    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    0.7141    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    2.2700    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -1.0767    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.5226    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.2758    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -0.1616    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.4912    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    1.7742   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.0911   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6318   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    2.4179   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -0.2142   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.4116   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -1.8626   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -1.7566   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.2265    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.0862    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.1536   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.1169   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 19 10  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  1
 12 31  1  1
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  6
 16 36  1  0
 17 37  1  1
 18 38  1  0
 19 39  1  6
 20 40  1  0
 21 41  1  0
 22 42  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       3.483  -7.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.483  -5.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.817  -5.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.151  -5.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.151  -7.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.817  -8.236   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.817  -9.776   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.094  -3.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.910  -2.490   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.187  -1.130   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.003   0.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.280   1.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.096   2.841   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.635   2.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.358   1.428   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.542   0.122   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.897   1.374   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.620   0.014   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.452   4.093   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.373   4.201   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.741   1.589   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.540  -3.796   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   22                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21   12                                                            
CONECT   22    3                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0302801
HETATM    1  O1  UNL     1       5.856  -1.618  -1.009  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.023  -0.938  -0.343  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.319  -0.387   0.967  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.415   0.304   1.600  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.068   0.568   1.059  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.867   1.969   1.036  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.066  -0.011   2.056  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.648   0.171   1.681  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.213  -0.413   0.526  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.139  -0.126   0.355  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.234   0.648  -0.790  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.533   1.040  -1.070  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.484   1.818  -2.372  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.749   2.255  -2.736  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.498  -0.073  -1.201  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.699   0.348  -0.579  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.059  -1.389  -0.676  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.761  -2.277  -1.733  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.943  -1.388   0.289  1.00  0.00           C  
HETATM   20  O8  UNL     1      -2.397  -1.652   1.583  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.840  -0.010  -0.259  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.715  -0.709  -0.932  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.300  -0.559   1.404  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.684   0.714   2.609  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.674   2.270   0.105  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.317  -1.077   2.282  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.293   0.523   3.025  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.447   1.276   1.651  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.042  -0.162   2.582  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.488   0.491   1.192  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.842   1.774  -0.281  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.150   1.091  -3.151  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.738   2.632  -2.348  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.301   2.418  -1.939  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.782  -0.214  -2.276  1.00  0.00           H  
HETATM   36  H14 UNL     1      -5.017  -0.412  -0.024  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.958  -1.863  -0.180  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.429  -1.757  -2.514  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.224  -2.227   0.061  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.707  -2.086   2.121  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.861   0.154  -0.786  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.484  -1.117  -1.913  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    4   23
CONECT    4    5   24
CONECT    5    6    7   21
CONECT    6   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   19   30
CONECT   11   12
CONECT   12   13   15   31
CONECT   13   14   32   33
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   39
CONECT   20   40
CONECT   21   22   22   41
CONECT   22   42
END

HMDB0302801
     RDKit          3D
Cornoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.8564   -1.6179   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.9381   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.3866    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    0.3035    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.5675    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.9689    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.0113    2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.1708    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -0.4135    0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -0.1256    0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2344    0.6483   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    1.0403   -1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4835    1.8178   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    2.2551   -2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.0730   -1.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6988    0.3475   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -1.3894   -0.6762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7606   -2.2768   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -1.3875    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3972   -1.6524    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.0098   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.7087   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -0.5587    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    0.7141    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    2.2700    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -1.0767    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.5226    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.2758    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -0.1616    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.4912    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    1.7742   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.0911   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6318   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    2.4179   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -0.2142   -2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.4116   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -1.8626   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -1.7566   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.2265    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.0862    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.1536   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.1169   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 19 10  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  1
 12 31  1  1
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  6
 16 36  1  0
 17 37  1  1
 18 38  1  0
 19 39  1  6
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₈

Average Molecular Weight

316.3038

Monoisotopic Molecular Weight

316.115817616

IUPAC Name

4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

Traditional Name

4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1

InChI Key

VTVARPTUBCBNJX-WJTVCTBASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302801)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

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
logP	-1.5	ALOGPS
logP	-2.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.26 m³·mol⁻¹	ChemAxon
Polarizability	30.39 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
AllCCS	[M+H]+	173.729	32859911
AllCCS	[M+H-H2O]+	170.569	32859911
AllCCS	[M+Na]+	177.491	32859911
AllCCS	[M+NH4]+	176.652	32859911
AllCCS	[M-H]-	172.292	32859911
AllCCS	[M+Na-2H]-	172.141	32859911
AllCCS	[M+HCOO]-	172.103	32859911
DeepCCS	[M+H]+	167.905	30932474
DeepCCS	[M-H]-	165.514	30932474
DeepCCS	[M-2H]-	199.278	30932474
DeepCCS	[M+Na]+	174.723	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.1578 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	884.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	58.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	266.0 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	287.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	561.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	642.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	58.8 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	938.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	474.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	342.6 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	225.3 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 10V, Positive-QTOF	splash10-066s-0965000000-eb70b97d2e905dc1e1e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 20V, Positive-QTOF	splash10-052r-1910000000-793f6ac8ef6d90cd75eb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 40V, Positive-QTOF	splash10-0a73-9820000000-db7884b17d25800190ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 10V, Negative-QTOF	splash10-014i-2926000000-0ba708d98069b2bc0cbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 20V, Negative-QTOF	splash10-08or-3910000000-bacfb2e9a8a3c259ff7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 40V, Negative-QTOF	splash10-0abc-9600000000-b6b5bdd853c8c4f2ed44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 10V, Positive-QTOF	splash10-014s-0912000000-4ffe855a28048d6faabd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 20V, Positive-QTOF	splash10-052s-2920000000-26be0438d6f3fc3aa358	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 40V, Positive-QTOF	splash10-052u-8920000000-618f6f54d64a9a793a2d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 10V, Negative-QTOF	splash10-014i-0019000000-5f4158973381a99ad7e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 20V, Negative-QTOF	splash10-0ldi-9765000000-102f5e06df0a67d11f77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cornoside 40V, Negative-QTOF	splash10-0abc-6900000000-140fcf05b4fc09e6382a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006306

KNApSAcK ID

Not Available

Chemspider ID

2341809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084796

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

Not Available

Showing metabocard for Cornoside (HMDB0302801)

MOL for HMDB0302801 (Cornoside)

3D MOL for HMDB0302801 (Cornoside)

3D SDF for HMDB0302801 (Cornoside)

3D-SDF for HMDB0302801 (Cornoside)

PDB for HMDB0302801 (Cornoside)

3D PDB for HMDB0302801 (Cornoside)

SMILES for HMDB0302801 (Cornoside)

INCHI for HMDB0302801 (Cornoside)

Structure for HMDB0302801 (Cornoside)

3D Structure for HMDB0302801 (Cornoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra