Hmdb loader

Showing metabocard for Cornoside (HMDB0302801)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:46:56 UTC
Update Date2021-09-23 20:46:57 UTC
HMDB IDHMDB0302801
Secondary Accession NumbersNone
Metabolite Identification
Common NameCornoside
DescriptionCornoside 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302801 (Cornoside)


  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
Download

3D MOL for HMDB0302801 (Cornoside)

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
Download

3D SDF for HMDB0302801 (Cornoside)


  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

$$$$
Download

3D-SDF for HMDB0302801 (Cornoside)

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
Download

PDB for HMDB0302801 (Cornoside)

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
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3D PDB for HMDB0302801 (Cornoside)

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
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SMILES for HMDB0302801 (Cornoside)

OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0302801 (Cornoside)

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
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H20O8
Average Molecular Weight316.3038
Monoisotopic Molecular Weight316.115817616
IUPAC Name4-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 Name4-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 NumberNot 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 KeyVTVARPTUBCBNJX-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.5ALOGPS
logP-2.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.26 m³·mol⁻¹ChemAxon
Polarizability30.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+173.72932859911
AllCCS[M+H-H2O]+170.56932859911
AllCCS[M+Na]+177.49132859911
AllCCS[M+NH4]+176.65232859911
AllCCS[M-H]-172.29232859911
AllCCS[M+Na-2H]-172.14132859911
AllCCS[M+HCOO]-172.10332859911
DeepCCS[M+H]+167.90530932474
DeepCCS[M-H]-165.51430932474
DeepCCS[M-2H]-199.27830932474
DeepCCS[M+Na]+174.72330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 10V, Positive-QTOFsplash10-066s-0965000000-eb70b97d2e905dc1e1e52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 20V, Positive-QTOFsplash10-052r-1910000000-793f6ac8ef6d90cd75eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 40V, Positive-QTOFsplash10-0a73-9820000000-db7884b17d25800190ef2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 10V, Negative-QTOFsplash10-014i-2926000000-0ba708d98069b2bc0cbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 20V, Negative-QTOFsplash10-08or-3910000000-bacfb2e9a8a3c259ff7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 40V, Negative-QTOFsplash10-0abc-9600000000-b6b5bdd853c8c4f2ed442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 10V, Positive-QTOFsplash10-014s-0912000000-4ffe855a28048d6faabd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 20V, Positive-QTOFsplash10-052s-2920000000-26be0438d6f3fc3aa3582021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 40V, Positive-QTOFsplash10-052u-8920000000-618f6f54d64a9a793a2d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 10V, Negative-QTOFsplash10-014i-0019000000-5f4158973381a99ad7e22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 20V, Negative-QTOFsplash10-0ldi-9765000000-102f5e06df0a67d11f772021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cornoside 40V, Negative-QTOFsplash10-0abc-6900000000-140fcf05b4fc09e6382a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006306
KNApSAcK IDNot Available
Chemspider ID2341809
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084796
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available