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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:46:46 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036618

Secondary Accession Numbers

HMDB36618

Metabolite Identification

Common Name

Toringin

Description

Toringin belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Toringin has been detected, but not quantified in, fruits and malus (crab apple). This could make toringin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Toringin.

Structure

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


  Mrv0541 05061309142D          

 30 33  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0036618
     RDKit          3D
Toringin
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.5149    1.2270    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.5908    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.9771    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.2676   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    0.6128    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -0.1467   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    0.1645   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102    1.2594    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.0133    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    1.7023    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.7980   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -1.1830   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.3041   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -2.7410   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -3.8736   -2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -2.0299   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.9205   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.1841    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.3897    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.7173   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    0.8201   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    2.0143   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    1.8190   -2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    1.0967    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    1.4251    1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.1360    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -1.1523    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.5924    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.9851    1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -0.5231   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    1.8512    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.0107   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -0.4306   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528    1.5301    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8722    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    2.3619    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -2.8774   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -4.7617   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -2.3687   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.2718   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -0.0618   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    2.9635   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348    2.0559   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    0.9681   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    1.9069    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    2.3155    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    0.1622    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -1.5366    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -0.1433    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -2.2726    2.4377 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30  2  1  0
 10  5  1  0
 30 12  1  0
 28 19  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv0541 05061309142D          

 30 33  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036618

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,9H2

> <INCHI_KEY>
IRHAYEHCEVRWSB-UHFFFAOYSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.3781

> <EXACT_MASS>
416.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.1626347361286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.09218636200000002

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199989115262847

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5286682905033695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095067

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
103.0774

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036618
     RDKit          3D
Toringin
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.5149    1.2270    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.5908    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.9771    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.2676   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    0.6128    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -0.1467   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    0.1645   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102    1.2594    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.0133    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    1.7023    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.7980   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -1.1830   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.3041   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -2.7410   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -3.8736   -2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -2.0299   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.9205   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.1841    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.3897    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.7173   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    0.8201   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    2.0143   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    1.8190   -2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    1.0967    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    1.4251    1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.1360    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -1.1523    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.5924    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.9851    1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -0.5231   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    1.8512    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.0107   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -0.4306   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528    1.5301    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8722    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    2.3619    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -2.8774   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -4.7617   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -2.3687   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.2718   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -0.0618   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    2.9635   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348    2.0559   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    0.9681   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    1.9069    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    2.3155    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    0.1622    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -1.5366    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -0.1433    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -2.2726    2.4377 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30  2  1  0
 10  5  1  0
 30 12  1  0
 28 19  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6   11   14                                                       
CONECT    7   11   15                                                       
CONECT    8   12   13                                                       
CONECT    9   16   22                                                       
CONECT   10    4    5   13                                                  
CONECT   11    6    7   23                                                  
CONECT   12    8   17   24                                                  
CONECT   13    8   10   28                                                  
CONECT   14    6   17   28                                                  
CONECT   15    7   17   29                                                  
CONECT   16    9   18   30                                                  
CONECT   17   12   14   15                                                  
CONECT   18   16   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   29   30                                                  
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   13   14                                                       
CONECT   29   15   21                                                       
CONECT   30   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0036618
HETATM    1  O1  UNL     1       0.515   1.227   0.989  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.439   0.591   0.436  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.773   0.977   0.558  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.771   0.268  -0.055  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.191   0.613   0.029  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.145  -0.147  -0.615  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.496   0.165  -0.547  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.910   1.259   0.178  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.957   2.013   0.817  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.593   1.702   0.752  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.404  -0.798  -0.765  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.161  -1.183  -0.897  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.858  -2.304  -1.653  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.557  -2.741  -1.815  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.303  -3.874  -2.585  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.451  -2.030  -1.200  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.203  -0.921  -0.445  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.153  -0.184   0.181  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.550  -0.390   0.194  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.109   0.717  -0.415  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.472   0.820  -0.263  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.920   2.014  -1.115  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.603   1.819  -2.444  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.750   1.097   1.183  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.056   1.425   1.453  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.330  -0.136   1.959  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.301  -1.152   1.840  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.962  -0.592   1.617  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.905  -1.985   1.865  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.115  -0.523  -0.313  1.00  0.00           C  
HETATM   31  H1  UNL     1       2.997   1.851   1.149  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.837  -1.011  -1.189  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.251  -0.431  -1.052  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.953   1.530   0.252  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.292   2.872   1.386  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.916   2.362   1.293  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.631  -2.877  -2.145  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.303  -4.762  -2.100  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.458  -2.369  -1.325  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.880  -1.272  -0.391  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.995  -0.062  -0.657  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.529   2.964  -0.725  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.035   2.056  -1.031  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.014   0.968  -2.743  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.032   1.907   1.499  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.053   2.315   1.927  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.376   0.162   3.048  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.330  -1.537   0.950  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.237  -0.143   2.327  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.664  -2.273   2.438  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4   31
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   36
CONECT   11   12
CONECT   12   13   13   30
CONECT   13   14   37
CONECT   14   15   16   16
CONECT   15   38
CONECT   16   17   39
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   40
CONECT   20   21
CONECT   21   22   24   41
CONECT   22   23   42   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
END

HMDB0036618
     RDKit          3D
Toringin
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.5149    1.2270    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.5908    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.9771    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.2676   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    0.6128    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454   -0.1467   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    0.1645   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102    1.2594    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.0133    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    1.7023    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.7980   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -1.1830   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.3041   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -2.7410   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -3.8736   -2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -2.0299   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.9205   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -0.1841    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.3897    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.7173   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    0.8201   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    2.0143   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    1.8190   -2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    1.0967    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    1.4251    1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.1360    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -1.1523    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.5924    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.9851    1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -0.5231   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    1.8512    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.0107   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -0.4306   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528    1.5301    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8722    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    2.3619    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -2.8774   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -4.7617   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -2.3687   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.2718   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -0.0618   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    2.9635   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348    2.0559   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    0.9681   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324    1.9069    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    2.3155    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    0.1622    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -1.5366    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -0.1433    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -2.2726    2.4377 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30  2  1  0
 10  5  1  0
 30 12  1  0
 28 19  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₉

Average Molecular Weight

416.3781

Monoisotopic Molecular Weight

416.110732238

IUPAC Name

7-hydroxy-2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

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

CAS Registry Number

1329-10-8

SMILES

OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,9H2

InChI Key

IRHAYEHCEVRWSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-5-o-glycoside
Flavonoid o-glycoside
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Pyran
Oxane
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036618)
Cytoplasm (HMDB: HMDB0036618)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036618)

Source

Exogenous

Food

Food (HMDB: HMDB0036618)

Fruit

Pome

Malus (Crab apple) (FooDB: FOOD00343)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036618)

Not Available

Nutrient (HMDB: HMDB0036618)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	0.65	ALOGPS
logP	0.092	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.08 m³·mol⁻¹	ChemAxon
Polarizability	41.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.922	31661259
DarkChem	[M-H]-	194.594	31661259
DeepCCS	[M+H]+	189.766	30932474
DeepCCS	[M-H]-	187.371	30932474
DeepCCS	[M-2H]-	221.136	30932474
DeepCCS	[M+Na]+	196.163	30932474
AllCCS	[M+H]+	197.9	32859911
AllCCS	[M+H-H2O]+	195.2	32859911
AllCCS	[M+NH4]+	200.3	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.4	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Toringin	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O	4622.0	Standard polar	33892256
Toringin	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O	3951.4	Standard non polar	33892256
Toringin	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O	4195.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Toringin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O	3887.2	Semi standard non polar	33892256
Toringin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3938.7	Semi standard non polar	33892256
Toringin,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)OC(CO)C(O)C1O	3878.8	Semi standard non polar	33892256
Toringin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C1O	3862.0	Semi standard non polar	33892256
Toringin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C1O	3873.7	Semi standard non polar	33892256
Toringin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O	3817.6	Semi standard non polar	33892256
Toringin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C1O[Si](C)(C)C	3752.0	Semi standard non polar	33892256
Toringin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O)C1O	3766.6	Semi standard non polar	33892256
Toringin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3751.7	Semi standard non polar	33892256
Toringin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O[Si](C)(C)C	3757.4	Semi standard non polar	33892256
Toringin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3800.5	Semi standard non polar	33892256
Toringin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3792.1	Semi standard non polar	33892256
Toringin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3791.9	Semi standard non polar	33892256
Toringin,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C1O	3748.2	Semi standard non polar	33892256
Toringin,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C	3773.2	Semi standard non polar	33892256
Toringin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O)C1O	3738.4	Semi standard non polar	33892256
Toringin,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3725.7	Semi standard non polar	33892256
Toringin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3733.9	Semi standard non polar	33892256
Toringin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O[Si](C)(C)C	3735.3	Semi standard non polar	33892256
Toringin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3708.6	Semi standard non polar	33892256
Toringin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3736.2	Semi standard non polar	33892256
Toringin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3702.4	Semi standard non polar	33892256
Toringin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3722.7	Semi standard non polar	33892256
Toringin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3738.1	Semi standard non polar	33892256
Toringin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3734.4	Semi standard non polar	33892256
Toringin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3716.9	Semi standard non polar	33892256
Toringin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3739.0	Semi standard non polar	33892256
Toringin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3718.7	Semi standard non polar	33892256
Toringin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3735.9	Semi standard non polar	33892256
Toringin,4TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	3700.6	Semi standard non polar	33892256
Toringin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3714.7	Semi standard non polar	33892256
Toringin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O	4109.6	Semi standard non polar	33892256
Toringin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4177.0	Semi standard non polar	33892256
Toringin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)OC(CO)C(O)C1O	4123.4	Semi standard non polar	33892256
Toringin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C1O	4117.8	Semi standard non polar	33892256
Toringin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C1O	4121.4	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O	4294.9	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C1O[Si](C)(C)C(C)(C)C	4218.6	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4227.5	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4218.9	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4227.2	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4313.8	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4308.5	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4297.4	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O	4225.1	Semi standard non polar	33892256
Toringin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4247.4	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4409.4	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4361.8	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4424.7	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4416.9	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4348.3	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4376.0	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4350.3	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4408.1	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4407.3	Semi standard non polar	33892256
Toringin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4429.8	Semi standard non polar	33892256
Toringin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4578.2	Semi standard non polar	33892256
Toringin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4615.3	Semi standard non polar	33892256
Toringin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4576.0	Semi standard non polar	33892256
Toringin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=CC=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4542.2	Semi standard non polar	33892256
Toringin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=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)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1	4552.2	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 - Toringin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvt-6719000000-6443f92dee9af018c1ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toringin GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3614129000-4f882949566aefc795d4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toringin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toringin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toringin GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toringin GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toringin GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Toringin GC-MS ("Toringin,3TBDMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Toringin 10V, Positive-QTOF	splash10-0aor-0194400000-2ce02a15a1a276391c9f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 20V, Positive-QTOF	splash10-0a4i-0090000000-2d9eb41b292c20e8c5b3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 40V, Positive-QTOF	splash10-052r-2290000000-c63f55fe5732cb04e3d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 10V, Negative-QTOF	splash10-0gb9-1173900000-fd5629e1531ea9cdd9fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 20V, Negative-QTOF	splash10-0udi-1091000000-a187eb4b2ce01d7daa98	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 40V, Negative-QTOF	splash10-0udi-3390000000-7d81e7970684c7530006	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 10V, Positive-QTOF	splash10-014i-0000900000-c25eb8e72c14d4f8b04c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 20V, Positive-QTOF	splash10-014i-0000900000-c25eb8e72c14d4f8b04c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 40V, Positive-QTOF	splash10-014i-0209600000-93683484ef1d6550a08d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 10V, Negative-QTOF	splash10-014i-0000900000-03611e5a2e351b789f48	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 20V, Negative-QTOF	splash10-014i-0000900000-f0b6df26832e10a3bab0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Toringin 40V, Negative-QTOF	splash10-0296-0925200000-bb268cd01e74be94486f	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

FDB015534

KNApSAcK ID

C00004109

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

74977424

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Toringin (HMDB0036618)

MOL for HMDB0036618 (Toringin)

3D MOL for HMDB0036618 (Toringin)

3D SDF for HMDB0036618 (Toringin)

3D-SDF for HMDB0036618 (Toringin)

PDB for HMDB0036618 (Toringin)

3D PDB for HMDB0036618 (Toringin)

SMILES for HMDB0036618 (Toringin)

INCHI for HMDB0036618 (Toringin)

Structure for HMDB0036618 (Toringin)

3D Structure for HMDB0036618 (Toringin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra