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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:02 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037482

Secondary Accession Numbers

HMDB37482

Metabolite Identification

Common Name

Persiconin

Description

Persiconin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, persiconin is considered to be a flavonoid. Persiconin has been detected, but not quantified in, a few different foods, such as fruits, peaches (Prunus persica), and prunus (cherry, plum). This could make persiconin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Persiconin.

Structure

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


  Mrv0541 05061309482D          

 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
    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.1447    0.0000    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
    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
    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
  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  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  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 16  1  0  0  0  0
 33 17  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

HMDB0037482
     RDKit          3D
Persiconin
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.3292   -5.5843    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -4.4970    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -3.1784    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.8273    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.5167    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.5037    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.8306    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.2039    0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.1788    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    0.8446   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    1.8068   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    2.2529   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    1.1725   -2.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233    1.3596    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9018    0.4270   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    0.8497    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.6629    2.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    0.7890    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    2.0289    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -2.1509    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.9059    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.8035    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.2135    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    0.1129   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.3331   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    1.5234    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.6602    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.6460   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    0.7251   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828    1.8896   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -0.5781   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -1.6422   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.6972   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.1438    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -5.3608   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -5.8457    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -6.4914   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -3.6005    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.8606    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    2.7430   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    3.0546   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    2.6019   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    0.3419   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    2.2747    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572   -0.4819   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -0.1481    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    1.9071    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.1115    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.9948    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -2.4481    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.1702   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    1.3577    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    0.1126   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.3470    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    2.6080    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397    2.1533    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    1.6311   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    2.7572   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845   -2.5035   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -1.6652   -0.9702 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  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 24 34  1  0
 20  3  1  0
 33 25  1  0
 34  5  1  0
 18  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 32 59  1  0
 33 60  1  0
M  END


  Mrv0541 05061309482D          

 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
    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.1447    0.0000    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
    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
    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
  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  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  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 16  1  0  0  0  0
 33 17  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>
HMDB0037482

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)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>
NKYUUWHIEOUGKB-UHFFFAOYSA-N

> <FORMULA>
C23H26O11

> <MOLECULAR_WEIGHT>
478.4459

> <EXACT_MASS>
478.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.72038795865278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.0947372526666671

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.198393621798417

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.792026041314466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463048367

> <JCHEM_POLAR_SURFACE_AREA>
164.36999999999998

> <JCHEM_REFRACTIVITY>
114.37969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
persiconin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037482
     RDKit          3D
Persiconin
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.3292   -5.5843    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -4.4970    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -3.1784    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.8273    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.5167    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.5037    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.8306    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.2039    0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.1788    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    0.8446   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    1.8068   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    2.2529   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    1.1725   -2.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233    1.3596    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9018    0.4270   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    0.8497    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.6629    2.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    0.7890    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    2.0289    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -2.1509    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.9059    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.8035    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.2135    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    0.1129   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.3331   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    1.5234    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.6602    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.6460   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    0.7251   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828    1.8896   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -0.5781   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -1.6422   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.6972   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.1438    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -5.3608   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -5.8457    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -6.4914   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -3.6005    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.8606    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    2.7430   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    3.0546   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    2.6019   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    0.3419   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    2.2747    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572   -0.4819   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -0.1481    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    1.9071    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.1115    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.9948    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -2.4481    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.1702   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    1.3577    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    0.1126   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.3470    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    2.6080    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397    2.1533    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    1.6311   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    2.7572   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845   -2.5035   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -1.6652   -0.9702 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  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 24 34  1  0
 20  3  1  0
 33 25  1  0
 34  5  1  0
 18  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 32 59  1  0
 33 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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   6.930   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337   0.000   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      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   2.310   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       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   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   12                                                       
CONECT    6   11   16                                                       
CONECT    7   11   17                                                       
CONECT    8   13   15                                                       
CONECT    9   18   24                                                       
CONECT   10    3    5   15                                                  
CONECT   11    6    7   30                                                  
CONECT   12    5   14   25                                                  
CONECT   13    8   19   26                                                  
CONECT   14    4   12   31                                                  
CONECT   15    8   10   32                                                  
CONECT   16    6   19   32                                                  
CONECT   17    7   19   33                                                  
CONECT   18    9   20   34                                                  
CONECT   19   13   16   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   16                                                       
CONECT   33   17   23                                                       
CONECT   34   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0037482
HETATM    1  C1  UNL     1      -0.329  -5.584   0.117  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.203  -4.497   0.126  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.774  -3.178   0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.558  -2.827   0.208  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.978  -1.517   0.252  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.045  -0.504   0.257  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.310  -0.831   0.219  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.188   0.204   0.227  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.563   0.179   0.195  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.990   0.845  -0.946  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.936   1.807  -0.730  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.443   2.253  -2.105  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.997   1.173  -2.787  1.00  0.00           O  
HETATM   14  C10 UNL     1      -6.123   1.360   0.067  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.902   0.427  -0.577  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.633   0.850   1.404  1.00  0.00           C  
HETATM   17  O6  UNL     1      -6.082   1.663   2.459  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.140   0.789   1.456  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.582   2.029   1.751  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.718  -2.151   0.176  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.439   0.906   0.302  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.439   1.803   0.282  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.891   1.213   0.372  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.638   0.113  -0.319  1.00  0.00           C  
HETATM   25  C17 UNL     1       4.106   0.333  -0.315  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.691   1.523   0.038  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.061   1.660   0.020  1.00  0.00           C  
HETATM   28  C20 UNL     1       6.892   0.646  -0.340  1.00  0.00           C  
HETATM   29  O9  UNL     1       8.266   0.725  -0.376  1.00  0.00           O  
HETATM   30  C21 UNL     1       8.983   1.890  -0.037  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.325  -0.578  -0.705  1.00  0.00           C  
HETATM   32  O10 UNL     1       7.148  -1.642  -1.080  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.947  -0.697  -0.681  1.00  0.00           C  
HETATM   34  O11 UNL     1       2.314  -1.144   0.291  1.00  0.00           O  
HETATM   35  H1  UNL     1       0.560  -5.361  -0.512  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.014  -5.846   1.127  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.828  -6.491  -0.303  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.303  -3.600   0.205  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.927  -0.861   0.158  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.530   2.743  -0.262  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.202   3.055  -2.019  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.550   2.602  -2.667  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.534   0.342  -2.478  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.741   2.275   0.270  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.857  -0.482  -0.195  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.094  -0.148   1.582  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.330   1.907   3.054  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.861   0.111   2.292  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.644   1.995   1.985  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.767  -2.448   0.145  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.087   2.170  -0.183  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.224   1.358   1.420  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.325   0.113  -1.384  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.053   2.347   0.329  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.524   2.608   0.302  1.00  0.00           H  
HETATM   56  H22 UNL     1       8.840   2.153   1.034  1.00  0.00           H  
HETATM   57  H23 UNL     1      10.068   1.631  -0.138  1.00  0.00           H  
HETATM   58  H24 UNL     1       8.735   2.757  -0.683  1.00  0.00           H  
HETATM   59  H25 UNL     1       6.685  -2.504  -1.334  1.00  0.00           H  
HETATM   60  H26 UNL     1       4.516  -1.665  -0.970  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   38
CONECT    5    6    6   34
CONECT    6    7   21
CONECT    7    8   20   20
CONECT    8    9
CONECT    9   10   18   39
CONECT   10   11
CONECT   11   12   14   40
CONECT   12   13   41   42
CONECT   13   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   18   46
CONECT   17   47
CONECT   18   19   48
CONECT   19   49
CONECT   20   50
CONECT   21   22   22   23
CONECT   23   24   51   52
CONECT   24   25   34   53
CONECT   25   26   26   33
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   31
CONECT   29   30
CONECT   30   56   57   58
CONECT   31   32   33   33
CONECT   32   59
CONECT   33   60
END

HMDB0037482
     RDKit          3D
Persiconin
 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.3292   -5.5843    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -4.4970    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -3.1784    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.8273    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -1.5167    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -0.5037    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.8306    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.2039    0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.1788    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    0.8446   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    1.8068   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    2.2529   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    1.1725   -2.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1233    1.3596    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9018    0.4270   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    0.8497    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.6629    2.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    0.7890    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    2.0289    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -2.1509    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.9059    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.8035    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.2135    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    0.1129   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.3331   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    1.5234    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.6602    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.6460   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    0.7251   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828    1.8896   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -0.5781   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -1.6422   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.6972   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.1438    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -5.3608   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -5.8457    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -6.4914   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -3.6005    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.8606    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    2.7430   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    3.0546   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    2.6019   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    0.3419   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    2.2747    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8572   -0.4819   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -0.1481    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    1.9071    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.1115    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.9948    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -2.4481    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.1702   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    1.3577    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    0.1126   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.3470    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    2.6080    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397    2.1533    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    1.6311   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    2.7572   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845   -2.5035   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -1.6652   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 32 59  1  0
 33 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4-Dimethyl cyclohexanone	HMDB
3,4-DIMETHYLCYCLOHEXANONE	HMDB
3,4-Dimethylcyclohexanone,CT persiconin	HMDB
Persicoside	HMDB, MeSH

Chemical Formula

C₂₃H₂₆O₁₁

Average Molecular Weight

478.4459

Monoisotopic Molecular Weight

478.147511674

IUPAC Name

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

Traditional Name

persiconin

CAS Registry Number

28978-03-2

SMILES

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

InChI Identifier

InChI=1S/C23H26O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)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

NKYUUWHIEOUGKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037482)
Cytoplasm (HMDB: HMDB0037482)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037482)

Source

Exogenous

Food

Food (HMDB: HMDB0037482)

Fruit

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Peach (FooDB: FOOD00149)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037482)

Not Available

Nutrient (HMDB: HMDB0037482)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	258 - 260 °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	0.81 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-0.095	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.79	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	47.72 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]+	211.606	31661259
DarkChem	[M-H]-	205.447	31661259
DeepCCS	[M+H]+	208.283	30932474
DeepCCS	[M-H]-	205.888	30932474
DeepCCS	[M-2H]-	238.77	30932474
DeepCCS	[M+Na]+	214.196	30932474
AllCCS	[M+H]+	212.3	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	214.3	32859911
AllCCS	[M+Na]+	214.8	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	210.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Persiconin	COC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4900.4	Standard polar	33892256
Persiconin	COC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4085.0	Standard non polar	33892256
Persiconin	COC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4372.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Persiconin,1TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4171.0	Semi standard non polar	33892256
Persiconin,1TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4207.5	Semi standard non polar	33892256
Persiconin,1TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4162.5	Semi standard non polar	33892256
Persiconin,1TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4171.6	Semi standard non polar	33892256
Persiconin,1TMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4152.8	Semi standard non polar	33892256
Persiconin,2TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4057.7	Semi standard non polar	33892256
Persiconin,2TMS,isomer #10	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4042.4	Semi standard non polar	33892256
Persiconin,2TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4055.0	Semi standard non polar	33892256
Persiconin,2TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4059.6	Semi standard non polar	33892256
Persiconin,2TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4042.4	Semi standard non polar	33892256
Persiconin,2TMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4071.3	Semi standard non polar	33892256
Persiconin,2TMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4069.7	Semi standard non polar	33892256
Persiconin,2TMS,isomer #7	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4061.7	Semi standard non polar	33892256
Persiconin,2TMS,isomer #8	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4037.0	Semi standard non polar	33892256
Persiconin,2TMS,isomer #9	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4041.6	Semi standard non polar	33892256
Persiconin,3TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3976.3	Semi standard non polar	33892256
Persiconin,3TMS,isomer #10	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3970.9	Semi standard non polar	33892256
Persiconin,3TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3968.4	Semi standard non polar	33892256
Persiconin,3TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3969.9	Semi standard non polar	33892256
Persiconin,3TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3972.7	Semi standard non polar	33892256
Persiconin,3TMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3978.7	Semi standard non polar	33892256
Persiconin,3TMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3978.2	Semi standard non polar	33892256
Persiconin,3TMS,isomer #7	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3969.2	Semi standard non polar	33892256
Persiconin,3TMS,isomer #8	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3993.7	Semi standard non polar	33892256
Persiconin,3TMS,isomer #9	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3971.8	Semi standard non polar	33892256
Persiconin,4TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3912.7	Semi standard non polar	33892256
Persiconin,4TMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3939.2	Semi standard non polar	33892256
Persiconin,4TMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3919.3	Semi standard non polar	33892256
Persiconin,4TMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3915.2	Semi standard non polar	33892256
Persiconin,4TMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	3936.2	Semi standard non polar	33892256
Persiconin,5TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C)=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	3875.7	Semi standard non polar	33892256
Persiconin,1TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4441.3	Semi standard non polar	33892256
Persiconin,1TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4448.4	Semi standard non polar	33892256
Persiconin,1TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4462.1	Semi standard non polar	33892256
Persiconin,1TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4463.8	Semi standard non polar	33892256
Persiconin,1TBDMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4443.2	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4552.4	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #10	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4584.3	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4586.9	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4570.1	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4566.5	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4574.1	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4577.8	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #7	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4563.8	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #8	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4571.9	Semi standard non polar	33892256
Persiconin,2TBDMS,isomer #9	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4582.5	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=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	4686.7	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #10	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4694.6	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #2	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=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	4683.3	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #3	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=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	4677.5	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #4	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=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	4671.3	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #5	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=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	4682.6	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #6	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=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	4683.3	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #7	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4703.6	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #8	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4729.8	Semi standard non polar	33892256
Persiconin,3TBDMS,isomer #9	COC1=CC2=C(C(=O)CC(C3=CC=C(OC)C(O)=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	4699.5	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 - Persiconin GC-MS (Non-derivatized) - 70eV, Positive	splash10-096r-9304700000-0a8f27d6a867085d944a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persiconin GC-MS (3 TMS) - 70eV, Positive	splash10-0059-3331019000-25759aea59aa6889a63c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persiconin 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 - Persiconin 10V, Positive-QTOF	splash10-02vi-0339800000-b3b9647e09aa4be75699	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 20V, Positive-QTOF	splash10-014j-0769100000-907257cbc74838128524	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 40V, Positive-QTOF	splash10-0gi1-0922000000-c95b87d8af6cade43462	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 10V, Negative-QTOF	splash10-00or-1225900000-8917d3fe4a3152d1fabe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 20V, Negative-QTOF	splash10-014j-1398400000-cf8e0cd06aa6d9779684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 40V, Negative-QTOF	splash10-00kb-4594000000-086119eb35ad753a3095	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 10V, Positive-QTOF	splash10-004i-0003900000-92cb2540d180c1961878	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 20V, Positive-QTOF	splash10-004i-0009000000-079cf0ed45a71423f2f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persiconin 40V, Positive-QTOF	splash10-01ti-0809000000-654bb365d2a6cd103be5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB016553

KNApSAcK ID

C00008301

Chemspider ID

24846576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608082

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 Persiconin (HMDB0037482)

MOL for HMDB0037482 (Persiconin)

3D MOL for HMDB0037482 (Persiconin)

3D SDF for HMDB0037482 (Persiconin)

3D-SDF for HMDB0037482 (Persiconin)

PDB for HMDB0037482 (Persiconin)

3D PDB for HMDB0037482 (Persiconin)

SMILES for HMDB0037482 (Persiconin)

INCHI for HMDB0037482 (Persiconin)

Structure for HMDB0037482 (Persiconin)

3D Structure for HMDB0037482 (Persiconin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra