Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:04:47 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041398

Secondary Accession Numbers

HMDB41398

Metabolite Identification

Common Name

Persicogenin 3'-glucoside

Description

Persicogenin 3'-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. Persicogenin 3'-glucoside has been detected, but not quantified in, almonds (Prunus dulcis) and nuts. This could make persicogenin 3'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Persicogenin 3'-glucoside.

Structure

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


  Mrv0541 05061312392D          

 34 37  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
    7.8592   -1.2375    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    0.0000    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
    2.1434   -0.4125    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
    8.5737    2.4750    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
    2.1434    1.2375    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
    6.4302   -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
    6.4302   -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
    7.8592    2.0625    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    7.1447   -1.6500    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  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 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  1  1  0  0  0  0
 30 11  1  0  0  0  0
 31  2  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 32 17  1  0  0  0  0
 33 16  1  0  0  0  0
 33 23  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0041398
     RDKit          3D
Persicogenin 3'-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.6435    0.8400   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526    0.5471   -2.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    0.6807   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.0953   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.2163    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    1.6358    1.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    0.9193    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.5001   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.3798   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.2153   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.7536   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.2825    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.5438    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.4775    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -2.2001    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.1635    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -4.4294    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.9555    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.5282    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.0917    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.0929   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    0.1184   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    0.1693   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    1.3270   -3.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    1.3050   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    1.9588   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    0.8213    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217    1.8567    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -0.2681    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.3322    2.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -0.0211    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.4340    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.9957    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.6856    2.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102    0.9315   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123    0.0816   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    1.8182   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    1.3311   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    1.7639    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.0470   -2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.4972   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.7666    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -3.4757    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -4.3671    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -4.9025    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -5.1370    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -2.1368    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.1715   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979    0.1319   -2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.7495   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    1.9049   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247    2.0312   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    2.1562   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    0.3456   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    2.5792    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -0.9576    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.2229    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    0.9885   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    1.2142    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.5438    0.9384 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 11 32  1  0
 32 33  1  0
 33 34  2  0
  9  3  1  0
 31 12  1  0
 33  7  1  0
 29 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
M  END


  Mrv0541 05061312392D          

 34 37  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
    7.8592   -1.2375    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    0.0000    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
    2.1434   -0.4125    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
    8.5737    2.4750    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
    2.1434    1.2375    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
    6.4302   -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
    6.4302   -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
    7.8592    2.0625    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    7.1447   -1.6500    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  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 12  1  0  0  0  0
 26 13  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  1  1  0  0  0  0
 30 11  1  0  0  0  0
 31  2  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 32 17  1  0  0  0  0
 33 16  1  0  0  0  0
 33 23  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041398

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3

> <INCHI_KEY>
VHGJMSVFUPCQGC-UHFFFAOYSA-N

> <FORMULA>
C23H26O11

> <MOLECULAR_WEIGHT>
478.4459

> <EXACT_MASS>
478.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.44978165829623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.5552627473333329

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201147884118004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.888383560937221

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549110475

> <JCHEM_POLAR_SURFACE_AREA>
164.36999999999998

> <JCHEM_REFRACTIVITY>
114.37969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041398
     RDKit          3D
Persicogenin 3'-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.6435    0.8400   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526    0.5471   -2.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    0.6807   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.0953   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.2163    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    1.6358    1.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    0.9193    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.5001   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.3798   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.2153   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.7536   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.2825    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.5438    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.4775    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -2.2001    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.1635    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -4.4294    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.9555    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.5282    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.0917    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.0929   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    0.1184   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    0.1693   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    1.3270   -3.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    1.3050   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    1.9588   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    0.8213    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217    1.8567    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -0.2681    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.3322    2.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -0.0211    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.4340    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.9957    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.6856    2.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102    0.9315   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123    0.0816   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    1.8182   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    1.3311   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    1.7639    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.0470   -2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.4972   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.7666    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -3.4757    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -4.3671    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -4.9025    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -5.1370    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -2.1368    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.1715   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979    0.1319   -2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.7495   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    1.9049   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247    2.0312   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    2.1562   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    0.3456   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    2.5792    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -0.9576    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.2229    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    0.9885   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    1.2142    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.5438    0.9384 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 11 32  1  0
 32 33  1  0
 33 34  2  0
  9  3  1  0
 31 12  1  0
 33  7  1  0
 29 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   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       2.667   1.540   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   31                                                            
CONECT    3    4   10                                                       
CONECT    4    3   14                                                       
CONECT    5   10   16                                                       
CONECT    6   11   12                                                       
CONECT    7   11   17                                                       
CONECT    8   13   15                                                       
CONECT    9   18   24                                                       
CONECT   10    3    5   15                                                  
CONECT   11    6    7   30                                                  
CONECT   12    6   19   25                                                  
CONECT   13    8   19   26                                                  
CONECT   14    4   16   31                                                  
CONECT   15    8   10   32                                                  
CONECT   16    5   14   33                                                  
CONECT   17    7   19   32                                                  
CONECT   18    9   20   34                                                  
CONECT   19   12   13   17                                                  
CONECT   20   18   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   33   34                                                  
CONECT   24    9                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30    1   11                                                       
CONECT   31    2   14                                                       
CONECT   32   15   17                                                       
CONECT   33   16   23                                                       
CONECT   34   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0041398
HETATM    1  C1  UNL     1       8.644   0.840  -2.597  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.253   0.547  -2.721  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.395   0.681  -1.633  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.825   1.095  -0.395  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.919   1.216   0.678  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.373   1.636   1.906  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.602   0.919   0.492  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.176   0.500  -0.767  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.062   0.380  -1.827  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.827   0.215  -0.889  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.800   0.754  -0.119  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.756  -0.282   0.208  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.140  -1.544   0.631  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.169  -2.478   0.925  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.186  -2.200   0.812  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.135  -3.164   1.116  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.697  -4.429   1.542  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.586  -0.956   0.394  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.856  -0.528   0.233  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.089  -1.092   0.400  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.709  -1.093  -0.880  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.344   0.118  -1.504  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.116   0.169  -2.816  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.839   1.327  -3.529  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.758   1.305  -0.670  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.704   1.959  -0.080  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.704   0.821   0.421  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.122   1.857   1.231  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.036  -0.268   1.259  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.403   0.332   2.319  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.581  -0.021   0.101  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.226   1.434   1.142  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.592   0.996   1.531  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.942   0.686   2.690  1.00  0.00           O  
HETATM   35  H1  UNL     1       9.110   0.932  -3.578  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.112   0.082  -1.935  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.705   1.818  -2.069  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.855   1.331  -0.235  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.799   1.764   2.686  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.688   0.047  -2.802  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.263   1.497  -0.775  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.192  -1.767   0.721  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.465  -3.476   1.260  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.048  -4.367   2.447  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.039  -4.903   0.757  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.529  -5.137   1.697  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.123  -2.137   0.744  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.258   0.172  -1.690  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.198   0.132  -2.533  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.943  -0.750  -3.421  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.657   1.905  -3.539  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.325   2.031  -1.282  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.956   2.156  -0.672  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.565   0.346  -0.103  1.00  0.00           H  
HETATM   55  H21 UNL     1      -6.488   2.579   0.679  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.825  -0.958   1.621  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.950   0.223   3.147  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.863   0.988  -0.238  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.482   1.214   1.939  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.257   2.544   0.938  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   38
CONECT    5    6    7    7
CONECT    6   39
CONECT    7    8   33
CONECT    8    9    9   10
CONECT    9   40
CONECT   10   11
CONECT   11   12   32   41
CONECT   12   13   13   31
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   18
CONECT   16   17
CONECT   17   44   45   46
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   29   47
CONECT   21   22
CONECT   22   23   25   48
CONECT   23   24   49   50
CONECT   24   51
CONECT   25   26   27   52
CONECT   26   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   56
CONECT   30   57
CONECT   31   58
CONECT   32   33   59   60
CONECT   33   34   34
END

HMDB0041398
     RDKit          3D
Persicogenin 3'-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
    8.6435    0.8400   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526    0.5471   -2.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    0.6807   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.0953   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.2163    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    1.6358    1.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    0.9193    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.5001   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.3798   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.2153   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.7536   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.2825    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.5438    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.4775    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -2.2001    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -3.1635    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -4.4294    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.9555    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.5282    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.0917    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.0929   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    0.1184   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    0.1693   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    1.3270   -3.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    1.3050   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    1.9588   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    0.8213    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217    1.8567    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -0.2681    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.3322    2.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -0.0211    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.4340    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.9957    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.6856    2.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102    0.9315   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123    0.0816   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    1.8182   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    1.3311   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    1.7639    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.0470   -2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.4972   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.7666    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -3.4757    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -4.3671    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -4.9025    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -5.1370    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -2.1368    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.1715   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979    0.1319   -2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -0.7495   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    1.9049   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247    2.0312   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    2.1562   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    0.3456   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    2.5792    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -0.9576    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.2229    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    0.9885   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    1.2142    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.5438    0.9384 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 11 32  1  0
 32 33  1  0
 33 34  2  0
  9  3  1  0
 31 12  1  0
 33  7  1  0
 29 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,3'-Dihydroxy-7,4'-dimethoxyflavanone 3'-glucoside	HMDB

Chemical Formula

C₂₃H₂₆O₁₁

Average Molecular Weight

478.4459

Monoisotopic Molecular Weight

478.147511674

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H26O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3

InChI Key

VHGJMSVFUPCQGC-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-3p-o-glycoside
Flavonoid o-glycoside
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Chromane
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Acetal
Ether
Polyol
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041398)
Cytoplasm (HMDB: HMDB0041398)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041398)

Source

Exogenous

Exogenous (HMDB: HMDB0041398)

Food

Food (HMDB: HMDB0041398)

Nut

Almond (FooDB: FOOD00148)
Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0041398)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041398)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 205 °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	0.8 g/L	ALOGPS
logP	0.26	ALOGPS
logP	0.56	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.38 m³·mol⁻¹	ChemAxon
Polarizability	47.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	211.758	31661259
DarkChem	[M-H]-	207.119	31661259
DeepCCS	[M+H]+	209.568	30932474
DeepCCS	[M-H]-	207.21	30932474
DeepCCS	[M-2H]-	240.095	30932474
DeepCCS	[M+Na]+	215.661	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.1	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	209.7	32859911
AllCCS	[M+HCOO]-	210.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.33 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9436 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	75.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2054.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	355.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	434.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	297.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	767.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	434.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1189.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	370.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	298.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	89.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Persicogenin 3'-glucoside	COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(OC)C=C1	4789.6	Standard polar	33892256
Persicogenin 3'-glucoside	COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(OC)C=C1	4053.2	Standard non polar	33892256
Persicogenin 3'-glucoside	COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(OC)C=C1	4307.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Persicogenin 3'-glucoside,1TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4175.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TMS,isomer #2	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3)OC2=C1	4174.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TMS,isomer #3	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4127.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TMS,isomer #4	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4128.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TMS,isomer #5	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4120.0	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4063.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #10	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4019.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4057.8	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4064.8	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4048.9	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #5	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4046.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #6	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4039.9	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #7	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4042.1	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #8	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4005.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TMS,isomer #9	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4012.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	3983.8	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #10	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	3961.3	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	3974.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3979.8	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	3974.3	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3981.8	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3979.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #7	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	3963.9	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #8	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	3984.7	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TMS,isomer #9	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	3967.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,4TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	3919.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,4TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3946.7	Semi standard non polar	33892256
Persicogenin 3'-glucoside,4TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3924.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,4TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3914.0	Semi standard non polar	33892256
Persicogenin 3'-glucoside,4TMS,isomer #5	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	3937.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,5TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3885.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4452.9	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3)OC2=C1	4420.8	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	4429.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	4427.7	Semi standard non polar	33892256
Persicogenin 3'-glucoside,1TBDMS,isomer #5	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4414.0	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4569.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #10	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4564.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4604.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4590.3	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4585.1	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #5	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	4554.1	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	4557.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #7	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4548.1	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #8	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	4545.1	Semi standard non polar	33892256
Persicogenin 3'-glucoside,2TBDMS,isomer #9	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4556.3	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4688.9	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #10	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(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)=C3)OC2=C1	4674.7	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4690.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4683.5	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4680.6	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4691.4	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4694.2	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #7	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(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)=C3)OC2=C1	4691.9	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #8	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(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)=C3)OC2=C1	4714.8	Semi standard non polar	33892256
Persicogenin 3'-glucoside,3TBDMS,isomer #9	COC1=CC(O)=C2C(=O)CC(C3=CC=C(OC)C(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)=C3)OC2=C1	4689.7	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 - Persicogenin 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-096r-9304700000-343b1ab63b2f1ea8e3fc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persicogenin 3'-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0059-3231019000-dc63ab683a181856167a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persicogenin 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persicogenin 3'-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 - Persicogenin 3'-glucoside 10V, Positive-QTOF	splash10-02vi-0438900000-a1cf4191cc41054853f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 20V, Positive-QTOF	splash10-014j-0936100000-75753b972295342333a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 40V, Positive-QTOF	splash10-0uxr-0901000000-9da1b4ac24eae5f5778b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 10V, Negative-QTOF	splash10-00or-1214900000-f88e109f788255b058d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 20V, Negative-QTOF	splash10-014j-1497400000-d7e87c678a29749824c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 40V, Negative-QTOF	splash10-00kb-3493000000-71267eead57156798a3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 10V, Positive-QTOF	splash10-004i-0400900000-65211709bf110add0c06	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 20V, Positive-QTOF	splash10-014i-0900000000-8764cf66ced69a4bf8d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicogenin 3'-glucoside 40V, Positive-QTOF	splash10-014i-0900000000-ff30aa4d3f57671329de	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

FDB021337

KNApSAcK ID

C00014347

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

74819423

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 Persicogenin 3'-glucoside (HMDB0041398)

MOL for HMDB0041398 (Persicogenin 3'-glucoside)

3D MOL for HMDB0041398 (Persicogenin 3'-glucoside)

3D SDF for HMDB0041398 (Persicogenin 3'-glucoside)

3D-SDF for HMDB0041398 (Persicogenin 3'-glucoside)

PDB for HMDB0041398 (Persicogenin 3'-glucoside)

3D PDB for HMDB0041398 (Persicogenin 3'-glucoside)

SMILES for HMDB0041398 (Persicogenin 3'-glucoside)

INCHI for HMDB0041398 (Persicogenin 3'-glucoside)

Structure for HMDB0041398 (Persicogenin 3'-glucoside)

3D Structure for HMDB0041398 (Persicogenin 3'-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra