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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:50:43 UTC

Update Date

2021-09-23 19:50:45 UTC

HMDB ID

HMDB0302696

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sakuranin

Description

Sakuranin is a member of the class of 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. Thus, sakuranin is considered to be a flavonoid lipid molecule. Sakuranin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Sakuranin can be found in black walnut and prunus (cherry, plum), which makes sakuranin a potential biomarker for the consumption of these food products. Sakuranin is a flavanone, a type of flavonoid. It is the O-glucoside of sakuranetin. It can be found in Prunus sp .

Structure

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


  Mrv0541 02241220512D          

 32 35  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    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   -2.8875    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    0.0000    0.8250    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    2.0625    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 O   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
    0.7145    3.7125    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END

HMDB0302696
     RDKit          3D
Sakuranin
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6598   -4.6696    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -4.0436    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -2.7920    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -2.1649    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.9354    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.2983    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -0.9013    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.2136   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.5677   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    0.3276    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    0.4648    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.5127    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312    1.1959    2.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.9788   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    1.4351   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.2156   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    0.0734   -2.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.6391   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.0822   -2.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.1317    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.0031   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.6376   -0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.6066   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.0796    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.3132   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    0.6209    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    0.8251   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    1.7486   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    1.9399   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.4440   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.2382   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.3270    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.7501    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -4.0426    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -5.7067    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -2.6941    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.5601    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -0.4673    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875    1.5838    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    2.5051    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670    0.5666    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.7791   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    0.8663   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -1.0126   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272   -0.8106   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -1.7114   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.0387   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -2.6196    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    2.6997   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    1.4448   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.4904    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -0.1094    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935    0.2663    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    2.6224   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    3.1799   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    2.8141   -1.5882 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 20  3  1  0
 31 25  1  0
 32  5  1  0
 18  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END


  Mrv0541 02241220512D          

 32 35  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    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   -2.8875    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    0.0000    0.8250    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    2.0625    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 O   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
    0.7145    3.7125    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302696

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3

> <INCHI_KEY>
NEPMMBQHELYZIW-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56553450939481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.06293401300000039

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.198986958821882

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4708489609393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463048367

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
107.91649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sakuranin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302696
     RDKit          3D
Sakuranin
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6598   -4.6696    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -4.0436    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -2.7920    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -2.1649    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.9354    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.2983    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -0.9013    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.2136   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.5677   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    0.3276    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    0.4648    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.5127    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312    1.1959    2.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.9788   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    1.4351   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.2156   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    0.0734   -2.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.6391   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.0822   -2.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.1317    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.0031   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.6376   -0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.6066   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.0796    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.3132   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    0.6209    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    0.8251   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    1.7486   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    1.9399   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.4440   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.2382   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.3270    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.7501    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -4.0426    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -5.7067    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -2.6941    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.5601    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -0.4673    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875    1.5838    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    2.5051    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670    0.5666    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.7791   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    0.8663   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -1.0126   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272   -0.8106   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -1.7114   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.0387   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -2.6196    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    2.6997   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    1.4448   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.4904    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -0.1094    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935    0.2663    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    2.6224   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    3.1799   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    2.8141   -1.5882 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 20  3  1  0
 31 25  1  0
 32  5  1  0
 18  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -0.770   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  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12    3                                                       
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0302696
HETATM    1  C1  UNL     1       1.660  -4.670   2.420  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.460  -4.044   1.999  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.573  -2.792   1.395  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.769  -2.165   1.199  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.821  -0.935   0.599  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.677  -0.298   0.179  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.571  -0.901   0.358  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.658  -0.214  -0.082  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.013  -0.568  -0.036  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.636   0.328   0.795  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.975   0.465   0.656  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.488   1.513   1.596  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.231   1.196   2.926  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.233   0.979  -0.768  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.521   1.435  -0.912  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.923  -0.216  -1.644  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.177   0.073  -2.986  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.519  -0.639  -1.430  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.704   0.082  -2.315  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.586  -2.132   0.962  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.850   1.003  -0.443  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.163   1.638  -0.795  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.192   1.607  -0.675  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.202   1.080   0.326  1.00  0.00           C  
HETATM   25  C17 UNL     1       4.597   1.313  -0.150  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.668   0.621   0.373  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.967   0.825  -0.055  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.234   1.749  -1.042  1.00  0.00           C  
HETATM   29  O9  UNL     1       8.543   1.940  -1.459  1.00  0.00           O  
HETATM   30  C21 UNL     1       6.171   2.444  -1.570  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.858   2.238  -1.138  1.00  0.00           C  
HETATM   32  O10 UNL     1       3.049  -0.327   0.415  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.302  -4.750   1.497  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.205  -4.043   3.140  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.494  -5.707   2.760  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.668  -2.694   1.543  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.089  -1.560   0.446  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.556  -0.467   0.796  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.587   1.584   1.479  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.075   2.505   1.327  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.967   0.567   3.208  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.467   1.779  -0.936  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.983   0.866  -1.575  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.672  -1.013  -1.361  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.127  -0.811  -3.469  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.436  -1.711  -1.777  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.616   1.039  -2.032  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.545  -2.620   1.111  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.105   2.700  -0.519  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.552   1.445  -1.699  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.027   1.490   1.337  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.489  -0.109   1.148  1.00  0.00           H  
HETATM   53  H21 UNL     1       7.794   0.266   0.373  1.00  0.00           H  
HETATM   54  H22 UNL     1       9.168   2.622  -1.032  1.00  0.00           H  
HETATM   55  H23 UNL     1       6.370   3.180  -2.354  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.057   2.814  -1.588  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   36
CONECT    5    6    6   32
CONECT    6    7   21
CONECT    7    8   20   20
CONECT    8    9
CONECT    9   10   18   37
CONECT   10   11
CONECT   11   12   14   38
CONECT   12   13   39   40
CONECT   13   41
CONECT   14   15   16   42
CONECT   15   43
CONECT   16   17   18   44
CONECT   17   45
CONECT   18   19   46
CONECT   19   47
CONECT   20   48
CONECT   21   22   22   23
CONECT   23   24   49   50
CONECT   24   25   32   51
CONECT   25   26   26   31
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29   30
CONECT   29   54
CONECT   30   31   31   55
CONECT   31   56
END

HMDB0302696
     RDKit          3D
Sakuranin
 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6598   -4.6696    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -4.0436    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -2.7920    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -2.1649    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.9354    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.2983    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -0.9013    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.2136   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.5677   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    0.3276    0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    0.4648    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.5127    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2312    1.1959    2.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.9788   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    1.4351   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.2156   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    0.0734   -2.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.6391   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.0822   -2.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -2.1317    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.0031   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.6376   -0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.6066   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.0796    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    1.3132   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    0.6209    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    0.8251   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337    1.7486   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    1.9399   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.4440   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.2382   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.3270    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.7501    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -4.0426    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -5.7067    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -2.6941    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.5601    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -0.4673    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875    1.5838    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    2.5051    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670    0.5666    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.7791   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    0.8663   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -1.0126   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272   -0.8106   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -1.7114   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.0387   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -2.6196    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    2.6997   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    1.4448   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.4904    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -0.1094    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935    0.2663    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    2.6224   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    3.1799   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    2.8141   -1.5882 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
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  6  7  1  0
  7  8  1  0
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  7 20  2  0
  6 21  1  0
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 24 32  1  0
 20  3  1  0
 31 25  1  0
 32  5  1  0
 18  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
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 26 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Molecular Weight

448.42

Monoisotopic Molecular Weight

448.136946988

IUPAC Name

2-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

sakuranin

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3

InChI Key

NEPMMBQHELYZIW-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-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Monohydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140564 )
a flavonol derivative (CPD-13510 )

Ontology

Not Available

Prunus (Cherry, Plum) (FooDB: FOOD00143)

Nut

Black walnut (FooDB: FOOD00093)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.38	ALOGPS
logP	0.063	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	44.57 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
AllCCS	[M+H]+	206.034	32859911
AllCCS	[M+H-H2O]+	203.698	32859911
AllCCS	[M+Na]+	208.792	32859911
AllCCS	[M+NH4]+	208.179	32859911
AllCCS	[M-H]-	202.104	32859911
AllCCS	[M+Na-2H]-	202.77	32859911
AllCCS	[M+HCOO]-	203.656	32859911
DeepCCS	[M+H]+	203.729	30932474
DeepCCS	[M-H]-	201.371	30932474
DeepCCS	[M-2H]-	234.437	30932474
DeepCCS	[M+Na]+	210.042	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 10V, Positive-QTOF	splash10-001a-0290700000-c40adb7fdda021d2ca9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 20V, Positive-QTOF	splash10-00kr-0590000000-2cbfcd59ebb12e7fe9bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 40V, Positive-QTOF	splash10-01b9-0940000000-03753f87f130be35a622	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 10V, Negative-QTOF	splash10-000b-1261900000-0b897d17790f09ee55dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 20V, Negative-QTOF	splash10-00kr-1290200000-db23afd07bd72d2539ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 40V, Negative-QTOF	splash10-01bi-3490000000-b45515b4490ab66c6572	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 10V, Positive-QTOF	splash10-0002-0003900000-ba334bd568b183c0a6fe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 20V, Positive-QTOF	splash10-004i-0009000000-dd170441a460e6e47e05	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakuranin 40V, Positive-QTOF	splash10-01ti-0809000000-081362857e475e7fd689	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005846

KNApSAcK ID

Not Available

Chemspider ID

308992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Sakuranin (HMDB0302696)

MOL for HMDB0302696 (Sakuranin)

3D MOL for HMDB0302696 (Sakuranin)

3D SDF for HMDB0302696 (Sakuranin)

3D-SDF for HMDB0302696 (Sakuranin)

PDB for HMDB0302696 (Sakuranin)

3D PDB for HMDB0302696 (Sakuranin)

SMILES for HMDB0302696 (Sakuranin)

INCHI for HMDB0302696 (Sakuranin)

Structure for HMDB0302696 (Sakuranin)

3D Structure for HMDB0302696 (Sakuranin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra