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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:31 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030869

Secondary Accession Numbers

HMDB30869

Metabolite Identification

Common Name

Wistin

Description

Wistin belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Wistin has been detected, but not quantified in, alfalfas (Medicago sativa) and pulses. This could make wistin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Wistin.

Structure

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


  Mrv0541 05061305342D          

 33 36  0  0  0  0            999 V2000
    6.4302    4.5375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -1.4289   -1.6500    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  1  1  0  0  0  0
 29 12  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  1  0  0  0  0
 31 10  1  0  0  0  0
 31 15  1  0  0  0  0
 32 17  1  0  0  0  0
 32 23  1  0  0  0  0
 33 18  1  0  0  0  0
 33 23  1  0  0  0  0
M  END

HMDB0030869
     RDKit          3D
Wistin
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.2871    1.9512   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    1.9584   -2.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    1.6702   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    1.3822   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.0920   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    1.0850   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    0.7872   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    1.5598   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.2805   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    0.2621   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.0151   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.0616    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.3463    1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.7399    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -0.1496    2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    0.8958    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    1.4667    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.9567    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    0.4081    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758    1.1116   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0579   -1.0864    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -1.7387    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -1.5794    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -2.9235    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.8639    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -2.9270    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -3.8097    2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -1.6108    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.5535    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.2762   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -1.0175    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    1.3776   -2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    1.6687   -3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    2.3620   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520    0.8898   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.5493   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    1.3676   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    0.8696    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    2.3919   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    0.6473   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.1327    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    1.6756    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.6151    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    2.2282    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    2.7183    3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    0.5848    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    0.5474   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -1.3198   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -1.6555    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.6661   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -3.0056    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -4.5785    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -4.3548    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -3.2372    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -2.2511    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    1.3809   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887    1.8935   -4.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  1  0
 29 10  1  0
 23 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 32 56  1  0
 33 57  1  0
M  END


  Mrv0541 05061305342D          

 33 36  0  0  0  0            999 V2000
    6.4302    4.5375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -1.4289   -1.6500    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  1  1  0  0  0  0
 29 12  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  1  0  0  0  0
 31 10  1  0  0  0  0
 31 15  1  0  0  0  0
 32 17  1  0  0  0  0
 32 23  1  0  0  0  0
 33 18  1  0  0  0  0
 33 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030869

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3

> <INCHI_KEY>
YLYJXNTZVUEFJZ-UHFFFAOYSA-N

> <FORMULA>
C23H24O10

> <MOLECULAR_WEIGHT>
460.4307

> <EXACT_MASS>
460.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.487142851083334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.45059240833333314

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043060868558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200013122119161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549436046

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
112.79189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030869
     RDKit          3D
Wistin
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.2871    1.9512   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    1.9584   -2.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    1.6702   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    1.3822   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.0920   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    1.0850   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    0.7872   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    1.5598   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.2805   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    0.2621   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.0151   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.0616    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.3463    1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.7399    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -0.1496    2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    0.8958    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    1.4667    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.9567    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    0.4081    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758    1.1116   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0579   -1.0864    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -1.7387    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -1.5794    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -2.9235    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.8639    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -2.9270    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -3.8097    2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -1.6108    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.5535    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.2762   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -1.0175    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    1.3776   -2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    1.6687   -3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    2.3620   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520    0.8898   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.5493   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    1.3676   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    0.8696    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    2.3919   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    0.6473   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.1327    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    1.6756    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.6151    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    2.2282    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    2.7183    3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    0.5848    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    0.5474   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -1.3198   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -1.6555    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.6661   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -3.0056    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -4.5785    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -4.3548    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -3.2372    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -2.2511    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    1.3809   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887    1.8935   -4.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  1  0
 29 10  1  0
 23 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 32 56  1  0
 33 57  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   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   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   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   13   16                                                       
CONECT    8   15   17                                                       
CONECT    9   18   24                                                       
CONECT   10   14   31                                                       
CONECT   11    3    4   14                                                  
CONECT   12    5    6   29                                                  
CONECT   13    7   15   19                                                  
CONECT   14   10   11   19                                                  
CONECT   15    8   13   31                                                  
CONECT   16    7   17   30                                                  
CONECT   17    8   16   32                                                  
CONECT   18    9   20   33                                                  
CONECT   19   13   14   25                                                  
CONECT   20   18   21   26                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   32   33                                                  
CONECT   24    9                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29    1   12                                                       
CONECT   30    2   16                                                       
CONECT   31   10   15                                                       
CONECT   32   17   23                                                       
CONECT   33   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0030869
HETATM    1  C1  UNL     1       9.287   1.951  -1.979  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.237   1.958  -2.922  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.957   1.670  -2.497  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.716   1.382  -1.176  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.430   1.092  -0.747  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.367   1.085  -1.630  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.026   0.787  -1.212  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.941   1.560  -1.627  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.720   1.280  -1.238  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.444   0.262  -0.437  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.846  -0.015  -0.038  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.191  -1.062   0.794  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.453  -1.346   1.195  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.663  -0.740   0.925  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.255  -0.150   2.040  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.092   0.896   1.640  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.740   1.467   2.879  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.799   1.957   3.777  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.162   0.408   0.692  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.176   1.112  -0.511  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.058  -1.086   0.468  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.664  -1.739   1.566  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.670  -1.579   0.228  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.642  -2.924   0.668  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.159  -1.864   1.239  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.458  -2.927   2.077  1.00  0.00           O  
HETATM   27  C18 UNL     1       0.492  -3.810   2.595  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.145  -1.611   0.857  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.457  -0.553   0.021  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.747  -0.276  -0.377  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.674  -1.017   0.039  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.646   1.378  -2.944  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.912   1.669  -3.394  1.00  0.00           C  
HETATM   34  H1  UNL     1      10.225   2.362  -2.412  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.452   0.890  -1.659  1.00  0.00           H  
HETATM   36  H3  UNL     1       9.020   2.549  -1.100  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.502   1.368  -0.420  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.265   0.870   0.295  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.174   2.392  -2.283  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.608   0.647  -0.419  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.454   0.133   0.235  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.499   1.676   1.151  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.316   0.615   3.347  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.487   2.228   2.581  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.347   2.718   3.317  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.144   0.585   1.172  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.444   0.547  -1.266  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.694  -1.320  -0.421  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.093  -1.656   2.368  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.471  -1.666  -0.880  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.291  -3.006   1.585  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.812  -4.579   1.882  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.020  -4.355   3.451  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.335  -3.237   3.026  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.942  -2.251   1.217  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.840   1.381  -3.659  1.00  0.00           H  
HETATM   57  H24 UNL     1       6.089   1.893  -4.440  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   32
CONECT    7    8    8   30
CONECT    8    9   39
CONECT    9   10
CONECT   10   11   11   29
CONECT   11   12   40
CONECT   12   13   25   25
CONECT   13   14
CONECT   14   15   23   41
CONECT   15   16
CONECT   16   17   19   42
CONECT   17   18   43   44
CONECT   18   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   23   48
CONECT   22   49
CONECT   23   24   50
CONECT   24   51
CONECT   25   26   28
CONECT   26   27
CONECT   27   52   53   54
CONECT   28   29   29   55
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   33   56
CONECT   33   57
END

HMDB0030869
     RDKit          3D
Wistin
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.2871    1.9512   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    1.9584   -2.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571    1.6702   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    1.3822   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.0920   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    1.0850   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    0.7872   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    1.5598   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.2805   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    0.2621   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.0151   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.0616    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.3463    1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.7399    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -0.1496    2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    0.8958    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    1.4667    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.9567    3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    0.4081    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758    1.1116   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0579   -1.0864    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -1.7387    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -1.5794    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -2.9235    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.8639    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -2.9270    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -3.8097    2.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -1.6108    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.5535    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.2762   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -1.0175    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    1.3776   -2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    1.6687   -3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    2.3620   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520    0.8898   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    2.5493   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    1.3676   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    0.8696    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    2.3919   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    0.6473   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.1327    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    1.6756    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.6151    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    2.2282    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    2.7183    3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    0.5848    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    0.5474   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -1.3198   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -1.6555    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.6661   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -3.0056    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -4.5785    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -4.3548    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -3.2372    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -2.2511    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    1.3809   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887    1.8935   -4.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  1  0
 29 10  1  0
 23 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 32 56  1  0
 33 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Afrormosin 7-O-glucoside	HMDB

Chemical Formula

C₂₃H₂₄O₁₀

Average Molecular Weight

460.4307

Monoisotopic Molecular Weight

460.136946988

IUPAC Name

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

Traditional Name

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

CAS Registry Number

19046-26-5

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O

InChI Identifier

InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3

InChI Key

YLYJXNTZVUEFJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an isoflavone (CPD-10077 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030869)
Cytoplasm (HMDB: HMDB0030869)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030869)

Source

Endogenous

Endogenous (HMDB: HMDB0030869)

Plant

Plant (HMDB: HMDB0030869)
Fabaceae (HMDB: HMDB0030869)

Exogenous

Food

Food (HMDB: HMDB0030869)

Herb and spice

Herb

Alfalfa (FooDB: FOOD00286)

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 210 °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	0.49 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.45	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.79 m³·mol⁻¹	ChemAxon
Polarizability	46.49 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.876	31661259
DarkChem	[M-H]-	205.693	31661259
DeepCCS	[M+H]+	204.456	30932474
DeepCCS	[M-H]-	202.098	30932474
DeepCCS	[M-2H]-	235.87	30932474
DeepCCS	[M+Na]+	211.098	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.4	32859911
AllCCS	[M+NH4]+	210.8	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	204.8	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	206.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Wistin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O	4712.0	Standard polar	33892256
Wistin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O	3983.6	Standard non polar	33892256
Wistin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O	4389.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Wistin,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4195.9	Semi standard non polar	33892256
Wistin,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4153.2	Semi standard non polar	33892256
Wistin,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4141.3	Semi standard non polar	33892256
Wistin,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4160.7	Semi standard non polar	33892256
Wistin,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	3998.3	Semi standard non polar	33892256
Wistin,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	3972.8	Semi standard non polar	33892256
Wistin,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4003.5	Semi standard non polar	33892256
Wistin,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	3948.9	Semi standard non polar	33892256
Wistin,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	3974.6	Semi standard non polar	33892256
Wistin,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	3967.0	Semi standard non polar	33892256
Wistin,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	3849.5	Semi standard non polar	33892256
Wistin,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	3895.1	Semi standard non polar	33892256
Wistin,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	3859.9	Semi standard non polar	33892256
Wistin,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	3862.3	Semi standard non polar	33892256
Wistin,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	3815.8	Semi standard non polar	33892256
Wistin,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4451.4	Semi standard non polar	33892256
Wistin,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4448.2	Semi standard non polar	33892256
Wistin,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4431.1	Semi standard non polar	33892256
Wistin,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4446.0	Semi standard non polar	33892256
Wistin,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4558.2	Semi standard non polar	33892256
Wistin,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4539.5	Semi standard non polar	33892256
Wistin,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4554.2	Semi standard non polar	33892256
Wistin,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4521.4	Semi standard non polar	33892256
Wistin,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4541.6	Semi standard non polar	33892256
Wistin,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4545.2	Semi standard non polar	33892256
Wistin,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4631.4	Semi standard non polar	33892256
Wistin,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4660.4	Semi standard non polar	33892256
Wistin,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4624.5	Semi standard non polar	33892256
Wistin,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4618.0	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 - Wistin GC-MS (Non-derivatized) - 70eV, Positive	splash10-059g-9313500000-8a85d05efa927fe42064	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wistin GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2273139000-9749d2fd9c5e98cf86b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wistin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Wistin 6V, Positive-QTOF	splash10-0002-0091000000-bc34a5198739601061e1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 10V, Positive-QTOF	splash10-01ot-0190800000-f2c1c9cc3cfde389a94e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 20V, Positive-QTOF	splash10-0002-0090100000-58d7bebb507e6258bc5a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 40V, Positive-QTOF	splash10-001j-1290000000-f20ae4de971ab33666ce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 10V, Negative-QTOF	splash10-0a4j-0150900000-f0eb809c4a13ccebf4ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 20V, Negative-QTOF	splash10-000t-1090200000-ad0fc825bb64f8b36b51	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 40V, Negative-QTOF	splash10-001j-2090000000-bc5b4e729fba7400fcc0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 10V, Positive-QTOF	splash10-0002-0090300000-635268db001b7e5113bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 20V, Positive-QTOF	splash10-0002-0290100000-1c5c2e148ed16acf4a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 40V, Positive-QTOF	splash10-0002-6395200000-9d0e60348b566a0db093	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 10V, Negative-QTOF	splash10-0a4i-0030900000-a5a3b45640fe1cb522fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 20V, Negative-QTOF	splash10-0532-3092600000-cbced2318f7718f2a5f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wistin 40V, Negative-QTOF	splash10-001i-1190000000-caf263ecf98b3905034c	2021-09-24	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

FDB002830

KNApSAcK ID

C00010093

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

12444947

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 Wistin (HMDB0030869)

MOL for HMDB0030869 (Wistin)

3D MOL for HMDB0030869 (Wistin)

3D SDF for HMDB0030869 (Wistin)

3D-SDF for HMDB0030869 (Wistin)

PDB for HMDB0030869 (Wistin)

3D PDB for HMDB0030869 (Wistin)

SMILES for HMDB0030869 (Wistin)

INCHI for HMDB0030869 (Wistin)

Structure for HMDB0030869 (Wistin)

3D Structure for HMDB0030869 (Wistin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra