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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:41 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038094

Secondary Accession Numbers

HMDB38094

Metabolite Identification

Common Name

Petunidin 3-arabinoside

Description

Petunidin 3-arabinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Petunidin 3-arabinoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, petunidin 3-arabinoside is found, on average, in the highest concentration in a few different foods, such as bilberries, highbush blueberries, and lowbush blueberries and in a lower concentration in . petunidin 3-arabinoside has also been detected, but not quantified in, several different foods, such as red raspberries, sweet cherries, common grapes, strawberries, and fruits. This could make petunidin 3-arabinoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310132D          

 31 34  0  0  0  0            999 V2000
    5.7158   -4.1250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    4.2868    2.4750    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 16  5  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  1  1  0  0  0  0
 28 15  1  0  0  0  0
 29  8  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  2  0  0  0  0
 30 20  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  CHG  1  30   1
M  END

HMDB0038094
     RDKit          3D
Petunidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.7472   -4.2421   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -4.0356   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.7488   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.6353   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.3931   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    0.8215   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    1.9034   -2.2548 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.2775    3.0305   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    4.1478   -2.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    5.3553   -2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    6.4776   -3.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    5.4920   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.4279   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    3.2055   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    2.1003   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    0.8769   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.1786    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.5848    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    0.5349    2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.0198    2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.7374    3.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.7204    4.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.3125    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.4168    4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -1.6611    2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.9117    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.2687   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -1.3316   -3.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.1388   -4.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -2.5888   -2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -3.7028   -3.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -3.8387    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -5.3389   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -3.7663   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.8232   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    3.9901   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    7.1431   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    6.4675   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    4.4973    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.2194    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -0.8624    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.8484    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.7375    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.0231    4.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -2.5872    4.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -0.5698    4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -2.1964    5.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -2.6192    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.6562    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.7370   -3.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -1.0635   -5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -4.6050   -2.9899 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  3  1  0
 16  6  1  0
 25 18  1  0
 14  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061310132D          

 31 34  0  0  0  0            999 V2000
    5.7158   -4.1250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    4.2868    2.4750    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 16  5  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  1  1  0  0  0  0
 28 15  1  0  0  0  0
 29  8  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  2  0  0  0  0
 30 20  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
HMDB0038094

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1

> <INCHI_KEY>
MVBYJYWJFIOZIW-UHFFFAOYSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.3854

> <EXACT_MASS>
433.113471892

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46981229993583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0912000000000002

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.48412602778997

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.34894351973145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985690833457

> <JCHEM_POLAR_SURFACE_AREA>
162.21

> <JCHEM_REFRACTIVITY>
114.77730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038094
     RDKit          3D
Petunidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.7472   -4.2421   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -4.0356   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.7488   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.6353   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.3931   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    0.8215   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    1.9034   -2.2548 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.2775    3.0305   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    4.1478   -2.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    5.3553   -2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    6.4776   -3.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    5.4920   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.4279   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    3.2055   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    2.1003   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    0.8769   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.1786    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.5848    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    0.5349    2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.0198    2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.7374    3.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.7204    4.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.3125    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.4168    4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -1.6611    2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.9117    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.2687   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -1.3316   -3.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.1388   -4.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -2.5888   -2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -3.7028   -3.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -3.8387    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -5.3389   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -3.7663   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.8232   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    3.9901   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    7.1431   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    6.4675   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    4.4973    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.2194    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -0.8624    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.8484    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.7375    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.0231    4.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -2.5872    4.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -0.5698    4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -2.1964    5.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -2.6192    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.6562    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.7370   -3.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -1.0635   -5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -4.6050   -2.9899 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  3  1  0
 16  6  1  0
 25 18  1  0
 14  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   7   1
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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   31  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4   10   12                                                       
CONECT    5    9   16                                                       
CONECT    6   10   15                                                       
CONECT    7   11   14                                                       
CONECT    8   13   29                                                       
CONECT    9    2    5   14                                                  
CONECT   10    4    6   20                                                  
CONECT   11    3    7   22                                                  
CONECT   12    4   17   23                                                  
CONECT   13    8   18   24                                                  
CONECT   14    7    9   30                                                  
CONECT   15    6   17   28                                                  
CONECT   16    5   20   31                                                  
CONECT   17   12   15   25                                                  
CONECT   18   13   19   26                                                  
CONECT   19   18   21   27                                                  
CONECT   20   10   16   30                                                  
CONECT   21   19   29   31                                                  
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28    1   15                                                       
CONECT   29    8   21                                                       
CONECT   30   14   20                                                       
CONECT   31   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038094
HETATM    1  C1  UNL     1      -0.747  -4.242  -0.423  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.710  -4.036  -1.459  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.890  -2.749  -1.925  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.195  -1.635  -1.455  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.405  -0.393  -1.956  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.669   0.822  -1.510  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.856   1.903  -2.255  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -0.278   3.031  -2.001  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.494   4.148  -2.797  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.090   5.355  -2.565  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.118   6.478  -3.354  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.951   5.492  -1.469  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.208   4.428  -0.644  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.580   3.205  -0.928  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.780   2.100  -0.151  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.159   0.877  -0.419  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.371  -0.179   0.363  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.218  -0.585   1.333  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.708   0.535   2.096  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.936   0.020   2.611  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.537  -0.737   3.850  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.469  -1.720   4.098  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.136  -1.312   3.723  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.073  -2.417   4.549  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.805  -1.661   2.271  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.569  -1.912   2.254  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.338  -0.269  -2.949  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.070  -1.332  -3.465  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.956  -1.139  -4.420  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.829  -2.589  -2.932  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.540  -3.703  -3.426  1.00  0.00           O  
HETATM   32  H1  UNL     1      -1.070  -3.839   0.528  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.531  -5.339  -0.268  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.217  -3.766  -0.733  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.465  -1.823  -0.671  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.178   3.990  -3.647  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.871   7.143  -3.153  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.409   6.467  -1.294  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.850   4.497   0.210  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.460   2.219   0.701  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.198  -0.862   0.804  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.605   0.848   2.751  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.347  -0.737   1.872  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.541  -0.023   4.691  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.031  -2.587   4.234  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.399  -0.570   4.068  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.811  -2.196   5.484  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.319  -2.619   2.071  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.996  -1.656   3.132  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.537   0.737  -3.376  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.572  -1.063  -5.072  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.324  -4.605  -2.990  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   35
CONECT    5    6   27   27
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   36
CONECT   10   11   12   12
CONECT   11   37
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15
CONECT   15   16   16   40
CONECT   16   17
CONECT   17   18
CONECT   18   19   25   41
CONECT   19   20
CONECT   20   21   42   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   49
CONECT   27   28   50
CONECT   28   29   30   30
CONECT   29   51
CONECT   30   31
CONECT   31   52
END

HMDB0038094
     RDKit          3D
Petunidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.7472   -4.2421   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -4.0356   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.7488   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.6353   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.3931   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    0.8215   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    1.9034   -2.2548 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.2775    3.0305   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    4.1478   -2.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    5.3553   -2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    6.4776   -3.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    5.4920   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.4279   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    3.2055   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    2.1003   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    0.8769   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.1786    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.5848    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    0.5349    2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.0198    2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.7374    3.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.7204    4.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.3125    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.4168    4.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -1.6611    2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.9117    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.2687   -2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -1.3316   -3.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.1388   -4.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -2.5888   -2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -3.7028   -3.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -3.8387    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -5.3389   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -3.7663   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.8232   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    3.9901   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    7.1431   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    6.4675   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    4.4973    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.2194    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -0.8624    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.8484    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.7375    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.0231    4.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -2.5872    4.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -0.5698    4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -2.1964    5.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -2.6192    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.6562    3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.7370   -3.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -1.0635   -5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -4.6050   -2.9899 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  3  1  0
 16  6  1  0
 25 18  1  0
 14  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁O₁₀

Average Molecular Weight

433.3854

Monoisotopic Molecular Weight

433.113471892

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

CAS Registry Number

28500-03-0

SMILES

COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1

InChI Key

MVBYJYWJFIOZIW-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Catechol
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0038094)

Excreta

Biofluid or Excreta

Urine (PMID: 14705874)

Cellular substructure

Extracellular (HMDB: HMDB0038094)
Cytoplasm (HMDB: HMDB0038094)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038094)

Source

Exogenous

Food

Food (HMDB: HMDB0038094)

Fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black crowberry (FooDB: FOOD00075)
Black chokeberry (FooDB: FOOD00136)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Summer grape (FooDB: FOOD00227)

Drupe

Sweet cherry (FooDB: FOOD00145)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038094)

Not Available

Nutrient (HMDB: HMDB0038094)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.78 m³·mol⁻¹	ChemAxon
Polarizability	42.47 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.129	30932474
DeepCCS	[M-H]-	189.771	30932474
DeepCCS	[M-2H]-	223.237	30932474
DeepCCS	[M+Na]+	198.465	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.4	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-arabinoside	COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1	5200.8	Standard polar	33892256
Petunidin 3-arabinoside	COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1	4197.7	Standard non polar	33892256
Petunidin 3-arabinoside	COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1	4143.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-arabinoside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4115.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4045.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4106.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4081.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4085.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O	4122.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3922.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3870.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3914.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3960.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3828.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3911.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3869.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3926.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3902.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3927.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3937.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3890.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3889.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3864.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3876.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3773.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3798.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3738.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3734.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3716.9	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3749.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3786.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3754.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3705.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3736.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3852.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3768.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3720.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3745.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3800.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3767.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3804.9	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3800.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3773.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3755.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3711.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3715.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3685.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3708.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3691.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3724.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3692.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3726.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3720.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3716.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3724.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3698.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3727.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3708.9	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3738.9	Semi standard non polar	33892256
Petunidin 3-arabinoside,5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3696.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,5TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3693.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,5TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3706.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,5TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3697.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,5TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3696.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,5TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3678.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,6TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3682.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4398.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4354.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4421.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4408.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4410.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O	4404.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4498.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4489.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4500.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4520.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4457.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4490.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4474.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4503.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4473.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4489.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4489.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4456.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4465.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4439.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4450.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4582.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4521.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4558.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4563.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4519.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4507.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4529.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4496.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4526.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4537.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(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)=CC(O)=C1O	4594.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4591.6	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4521.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4542.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4579.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4525.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4547.8	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4550.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4515.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4505.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4701.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4610.4	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4684.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4700.1	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4680.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4655.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(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)=CC(O)=C1O	4669.9	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4708.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4685.5	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4689.9	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4692.0	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C=C2OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4638.7	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4660.3	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4618.2	Semi standard non polar	33892256
Petunidin 3-arabinoside,4TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC=C3C=C2OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4629.6	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 - Petunidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-9107500000-3f53a69ba31a9a645561	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-arabinoside GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2610129000-64fd8d887fb84c61cc21	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-arabinoside 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 - Petunidin 3-arabinoside 10V, Positive-QTOF	splash10-001i-0100900000-ba1121d4aac43a413fc4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 20V, Positive-QTOF	splash10-001i-0400900000-af50065756fb09fb941b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 40V, Positive-QTOF	splash10-00yi-9712000000-849f4b8150b3ba5db3a5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 10V, Negative-QTOF	splash10-001i-1200900000-c1afc02632505176d91c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 20V, Negative-QTOF	splash10-001i-4600900000-18939e2dd9c9294dea80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 40V, Negative-QTOF	splash10-0006-9100000000-9af1e6c668f6c0047b67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 10V, Positive-QTOF	splash10-0f89-0005900000-d605a7e035cf3d700b20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 20V, Positive-QTOF	splash10-0udi-0159100000-5f303f95a3b1bcdaff6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-arabinoside 40V, Positive-QTOF	splash10-0300-2591000000-a55808c1b3f7956c2944	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 35	14705874	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 35	21987074	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 35	16968056	details

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

FDB017314

KNApSAcK ID

C00006720

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

131752298

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 Petunidin 3-arabinoside (HMDB0038094)

MOL for HMDB0038094 (Petunidin 3-arabinoside)

3D MOL for HMDB0038094 (Petunidin 3-arabinoside)

3D SDF for HMDB0038094 (Petunidin 3-arabinoside)

3D-SDF for HMDB0038094 (Petunidin 3-arabinoside)

PDB for HMDB0038094 (Petunidin 3-arabinoside)

3D PDB for HMDB0038094 (Petunidin 3-arabinoside)

SMILES for HMDB0038094 (Petunidin 3-arabinoside)

INCHI for HMDB0038094 (Petunidin 3-arabinoside)

Structure for HMDB0038094 (Petunidin 3-arabinoside)

3D Structure for HMDB0038094 (Petunidin 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra