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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:03:28 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040503

Secondary Accession Numbers

HMDB40503

Metabolite Identification

Common Name

Pinostrobin 5-glucoside

Description

Pinostrobin 5-glucoside 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. Thus, pinostrobin 5-glucoside is considered to be a flavonoid. Pinostrobin 5-glucoside has been detected, but not quantified in, fruits. This could make pinostrobin 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pinostrobin 5-glucoside.

Structure

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


  Mrv0541 05061311542D          

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.7145   -0.4125    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0040503
     RDKit          3D
Pinostrobin 5-glucoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.4604    5.2490   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    4.3662   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    3.0428   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.4853   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.1388   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.3785   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    0.8780   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.0202   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.2863   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -0.1378    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -0.2714    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    1.0391    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028    0.8759    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -1.3603    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253   -2.4952    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.7907   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -2.7463   -1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.5410   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.9209   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    2.2194   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -1.0426    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -1.6911    0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.6077   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6058    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -1.1289    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.5584    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -2.0651    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -2.1333    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -1.7081   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -1.2040   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.5823   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    5.0862   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    6.3154   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    5.1010   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    3.1284   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    1.3462   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.5878    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    1.7654    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    1.5230   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    0.8206   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9244   -0.9961   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -2.3733    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.2294    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -3.4658   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.0390   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.8425   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.6409   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.7358   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -2.5797    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.3967    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -1.5334    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -2.4013    2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -2.5316    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.7553   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -0.8903   -1.4216 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
 29 30  2  0
 24 31  1  0
 20  3  1  0
 30 25  1  0
 31  5  1  0
 18  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END


  Mrv0541 05061311542D          

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.7145   -0.4125    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040503

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3

> <INCHI_KEY>
PKWCARAECWHBCL-UHFFFAOYSA-N

> <FORMULA>
C22H24O9

> <MOLECULAR_WEIGHT>
432.4206

> <EXACT_MASS>
432.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.61756495109669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.36649933466666673

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.147779877987151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194283710661677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463048367

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
105.9356

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinostrobin 5-O-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040503
     RDKit          3D
Pinostrobin 5-glucoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.4604    5.2490   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    4.3662   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    3.0428   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.4853   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.1388   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.3785   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    0.8780   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.0202   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.2863   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -0.1378    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -0.2714    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    1.0391    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028    0.8759    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -1.3603    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253   -2.4952    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.7907   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -2.7463   -1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.5410   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.9209   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    2.2194   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -1.0426    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -1.6911    0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.6077   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6058    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -1.1289    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.5584    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -2.0651    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -2.1333    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -1.7081   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -1.2040   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.5823   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    5.0862   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    6.3154   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    5.1010   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    3.1284   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    1.3462   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.5878    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    1.7654    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    1.5230   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    0.8206   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9244   -0.9961   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -2.3733    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.2294    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -3.4658   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.0390   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.8425   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.6409   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.7358   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -2.5797    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.3967    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -1.5334    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -2.4013    2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -2.5316    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.7553   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -0.8903   -1.4216 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
 29 30  2  0
 24 31  1  0
 20  3  1  0
 30 25  1  0
 31  5  1  0
 18  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   9.240   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       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7   12   15                                                       
CONECT    8   12   16                                                       
CONECT    9   13   14                                                       
CONECT   10   17   23                                                       
CONECT   11    5    6   14                                                  
CONECT   12    7    8   28                                                  
CONECT   13    9   18   24                                                  
CONECT   14    9   11   29                                                  
CONECT   15    7   18   29                                                  
CONECT   16    8   18   30                                                  
CONECT   17   10   19   31                                                  
CONECT   18   13   15   16                                                  
CONECT   19   17   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   30   31                                                  
CONECT   23   10                                                            
CONECT   24   13                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    1   12                                                       
CONECT   29   14   15                                                       
CONECT   30   16   22                                                       
CONECT   31   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0040503
HETATM    1  C1  UNL     1       1.460   5.249  -1.114  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.372   4.366  -0.928  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.603   3.043  -0.657  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.858   2.485  -0.548  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.039   1.139  -0.272  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.909   0.378  -0.111  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.378   0.878  -0.209  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.429   0.020  -0.028  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.790   0.286  -0.077  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.349  -0.138   1.126  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.715  -0.271   1.092  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.421   1.039   0.812  1.00  0.00           C  
HETATM   13  O4  UNL     1      -6.803   0.876   0.782  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.174  -1.360   0.143  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.625  -2.495   0.838  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.946  -1.791  -0.631  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.250  -2.746  -1.598  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.356  -0.541  -1.241  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.354  -0.921  -2.114  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.517   2.219  -0.484  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.089  -1.043   0.180  1.00  0.00           C  
HETATM   22  O8  UNL     1       0.108  -1.691   0.583  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.448  -1.608  -0.032  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.419  -0.606   0.600  1.00  0.00           C  
HETATM   25  C17 UNL     1       4.775  -1.129   0.681  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.280  -1.558   1.886  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.583  -2.065   1.982  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.373  -2.133   0.845  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.874  -1.708  -0.348  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.573  -1.204  -0.436  1.00  0.00           C  
HETATM   31  O9  UNL     1       3.315   0.582  -0.163  1.00  0.00           O  
HETATM   32  H1  UNL     1       2.245   5.086  -0.351  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.135   6.315  -0.990  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.914   5.101  -2.126  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.714   3.128  -0.684  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.029   1.346  -0.290  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.039  -0.588   2.106  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.210   1.765   1.623  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.054   1.523  -0.125  1.00  0.00           H  
HETATM   40  H9  UNL     1      -7.056   0.821  -0.181  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.924  -0.996  -0.567  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.513  -2.373   1.831  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.183  -2.229   0.045  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.749  -3.466  -1.125  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.097   0.039  -1.818  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.519  -1.842  -2.418  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.495   2.641  -0.566  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.633  -1.736  -1.098  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.464  -2.580   0.537  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.973  -0.397   1.617  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.719  -1.533   2.809  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.985  -2.401   2.913  1.00  0.00           H  
HETATM   53  H22 UNL     1       8.375  -2.532   0.963  1.00  0.00           H  
HETATM   54  H23 UNL     1       7.477  -1.755  -1.241  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.261  -0.890  -1.422  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   35
CONECT    5    6    6   31
CONECT    6    7   21
CONECT    7    8   20   20
CONECT    8    9
CONECT    9   10   18   36
CONECT   10   11
CONECT   11   12   14   37
CONECT   12   13   38   39
CONECT   13   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   45
CONECT   19   46
CONECT   20   47
CONECT   21   22   22   23
CONECT   23   24   48   49
CONECT   24   25   31   50
CONECT   25   26   26   30
CONECT   26   27   51
CONECT   27   28   28   52
CONECT   28   29   53
CONECT   29   30   30   54
CONECT   30   55
END

HMDB0040503
     RDKit          3D
Pinostrobin 5-glucoside
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.4604    5.2490   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    4.3662   -0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    3.0428   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.4853   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.1388   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.3785   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    0.8780   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.0202   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.2863   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -0.1378    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -0.2714    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    1.0391    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8028    0.8759    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -1.3603    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253   -2.4952    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.7907   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -2.7463   -1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.5410   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.9209   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    2.2194   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -1.0426    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -1.6911    0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.6077   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6058    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -1.1289    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.5584    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -2.0651    1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -2.1333    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -1.7081   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -1.2040   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.5823   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    5.0862   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    6.3154   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    5.1010   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    3.1284   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    1.3462   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -0.5878    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    1.7654    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    1.5230   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    0.8206   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9244   -0.9961   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -2.3733    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.2294    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -3.4658   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.0390   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.8425   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.6409   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.7358   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -2.5797    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.3967    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -1.5334    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -2.4013    2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -2.5316    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.7553   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -0.8903   -1.4216 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
 29 30  2  0
 24 31  1  0
 20  3  1  0
 30 25  1  0
 31  5  1  0
 18  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pinostrobin 5-O-glucoside	HMDB

Chemical Formula

C₂₂H₂₄O₉

Average Molecular Weight

432.4206

Monoisotopic Molecular Weight

432.142032366

IUPAC Name

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

Traditional Name

pinostrobin 5-O-glucoside

CAS Registry Number

115799-14-9

SMILES

COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3

InChI Key

PKWCARAECWHBCL-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
Flavanone
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Aryl alkyl ketone
Anisole
Alkyl aryl ether
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140143 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040503)
Cytoplasm (HMDB: HMDB0040503)

Cytoplasm (HMDB: HMDB0040503)
Extracellular (HMDB: HMDB0040503)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040503)

Source

Exogenous

Food

Food (HMDB: HMDB0040503)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040503)

Not Available

Nutrient (HMDB: HMDB0040503)

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
Water Solubility	1.24 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.37	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.94 m³·mol⁻¹	ChemAxon
Polarizability	43.62 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]+	199.775	31661259
DarkChem	[M-H]-	196.776	31661259
DeepCCS	[M+H]+	200.044	30932474
DeepCCS	[M-H]-	197.664	30932474
DeepCCS	[M-2H]-	230.549	30932474
DeepCCS	[M+Na]+	206.115	30932474
AllCCS	[M+H]+	203.5	32859911
AllCCS	[M+H-H2O]+	201.1	32859911
AllCCS	[M+NH4]+	205.8	32859911
AllCCS	[M+Na]+	206.5	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pinostrobin 5-glucoside	COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4487.8	Standard polar	33892256
Pinostrobin 5-glucoside	COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	3720.8	Standard non polar	33892256
Pinostrobin 5-glucoside	COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	3976.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pinostrobin 5-glucoside,1TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	3700.1	Semi standard non polar	33892256
Pinostrobin 5-glucoside,1TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3658.2	Semi standard non polar	33892256
Pinostrobin 5-glucoside,1TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3643.9	Semi standard non polar	33892256
Pinostrobin 5-glucoside,1TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3651.0	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3609.6	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3613.2	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3601.6	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3583.3	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3586.4	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3589.6	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3599.4	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3608.8	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3600.9	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3577.6	Semi standard non polar	33892256
Pinostrobin 5-glucoside,4TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3606.1	Semi standard non polar	33892256
Pinostrobin 5-glucoside,1TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3954.8	Semi standard non polar	33892256
Pinostrobin 5-glucoside,1TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3942.0	Semi standard non polar	33892256
Pinostrobin 5-glucoside,1TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3924.6	Semi standard non polar	33892256
Pinostrobin 5-glucoside,1TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3935.9	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4083.2	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4093.7	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4070.2	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4068.6	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TBDMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4071.8	Semi standard non polar	33892256
Pinostrobin 5-glucoside,2TBDMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4075.4	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(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)C2O)=C1	4236.7	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4263.2	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4243.2	Semi standard non polar	33892256
Pinostrobin 5-glucoside,3TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(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)=C1	4197.4	Semi standard non polar	33892256
Pinostrobin 5-glucoside,4TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=CC=C3)O2)C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)=C1	4410.2	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 - Pinostrobin 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-9314400000-da41bdb64f32e37e92f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinostrobin 5-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-001i-3284149000-3f5464b2373485efb6cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinostrobin 5-glucoside 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 10V, Positive-QTOF	splash10-0g59-0291700000-5ca7b25c7db9761fd405	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 20V, Positive-QTOF	splash10-0fk9-1690000000-68ec0265e31813d9dd80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 40V, Positive-QTOF	splash10-0v4i-0920000000-dbf89a717a8e47c4678a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 10V, Negative-QTOF	splash10-00lr-0161900000-dc49340fca779a08472f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 20V, Negative-QTOF	splash10-014i-1190200000-cf1611783a8ec887f454	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 40V, Negative-QTOF	splash10-0uxr-3490000000-b1dac376699930952342	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 10V, Positive-QTOF	splash10-001i-0003900000-ed0569995fcd39f3bca1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 20V, Positive-QTOF	splash10-004i-0009000000-a800ac1156415b04295b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostrobin 5-glucoside 40V, Positive-QTOF	splash10-01ti-0809000000-98ce8a1be3ef29dd4598	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

FDB020266

KNApSAcK ID

C00008484

Chemspider ID

24846298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14841120

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 Pinostrobin 5-glucoside (HMDB0040503)

MOL for HMDB0040503 (Pinostrobin 5-glucoside)

3D MOL for HMDB0040503 (Pinostrobin 5-glucoside)

3D SDF for HMDB0040503 (Pinostrobin 5-glucoside)

3D-SDF for HMDB0040503 (Pinostrobin 5-glucoside)

PDB for HMDB0040503 (Pinostrobin 5-glucoside)

3D PDB for HMDB0040503 (Pinostrobin 5-glucoside)

SMILES for HMDB0040503 (Pinostrobin 5-glucoside)

INCHI for HMDB0040503 (Pinostrobin 5-glucoside)

Structure for HMDB0040503 (Pinostrobin 5-glucoside)

3D Structure for HMDB0040503 (Pinostrobin 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra