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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:40:22 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041750

Secondary Accession Numbers

HMDB41750

Metabolite Identification

Common Name

Isopeonidin 3-arabinoside

Description

Isopeonidin 3-arabinoside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Based on a literature review a significant number of articles have been published on Isopeonidin 3-arabinoside.

Structure

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


  Mrv0541 02271201312D          

 31 34  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0471   -0.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7375   -0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 26 11  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  CHG  1  21   1
M  END

HMDB0041750
     RDKit          3D
Isopeonidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.1881   -5.2065    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -4.7925    0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -3.4987    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -2.5549    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.2703    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -0.8165    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.5842    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.4377    0.8189 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9979    2.7003    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    3.5080    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    4.8530    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    5.6170    1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    5.4206    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    4.6244    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    5.1755    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    3.2628    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.4853    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.0542    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.3644   -0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.3241   -0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662   -0.2039   -2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.5984   -2.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8209   -2.0949   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -2.6471   -3.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.0728   -0.9543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8431    1.2119   -1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    0.0959    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4567   -0.6792    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.7592   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -3.0794   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -3.9848   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -6.3025    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -4.8819    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442   -4.7762    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -2.8720    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -0.5264    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    3.0465    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    5.8056    2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    6.4895    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    6.1626    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.8270   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -1.4724   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.2062   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -2.3648   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -2.6129   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.5806   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -0.7144   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    1.3969   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    1.1379    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.2206    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.4737   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -3.6733   -2.0348 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 18  7  1  0
 27 20  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  6
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   8   1
M  END


  Mrv0541 02271201312D          

 31 34  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0471   -0.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7375   -0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 26 11  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0041750

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-28-14-3-2-9(4-13(14)25)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-12(24)5-10(23)6-15(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1

> <INCHI_KEY>
FXNWBJIHSLHFRS-BNDYYXHWSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.3854

> <EXACT_MASS>
433.113471892

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22053227137587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.0912000000000002

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.584663722003877

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39904008568149

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
162.21

> <JCHEM_REFRACTIVITY>
114.77729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041750
     RDKit          3D
Isopeonidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.1881   -5.2065    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -4.7925    0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -3.4987    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -2.5549    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.2703    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -0.8165    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.5842    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.4377    0.8189 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9979    2.7003    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    3.5080    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    4.8530    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    5.6170    1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    5.4206    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    4.6244    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    5.1755    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    3.2628    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.4853    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.0542    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.3644   -0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.3241   -0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662   -0.2039   -2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.5984   -2.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8209   -2.0949   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -2.6471   -3.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.0728   -0.9543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8431    1.2119   -1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    0.0959    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4567   -0.6792    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.7592   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -3.0794   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -3.9848   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -6.3025    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -4.8819    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442   -4.7762    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -2.8720    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -0.5264    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    3.0465    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    5.8056    2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    6.4895    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    6.1626    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.8270   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -1.4724   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.2062   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -2.3648   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -2.6129   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.5806   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -0.7144   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    1.3969   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    1.1379    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.2206    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.4737   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -3.6733   -2.0348 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 18  7  1  0
 27 20  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  6
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667   3.710   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   4.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.020   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   6.790   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   6.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   4.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   3.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   3.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   2.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   1.400   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   1.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   2.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   1.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -0.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002   2.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   3.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336   4.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668   4.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   3.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   4.480   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0      -2.580  -1.045   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.104  -2.510   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.564  -2.510   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.088  -1.045   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.140   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.377  -0.569   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.341  -3.756   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.009  -3.756   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.382  -5.162   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   8.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   31                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   26                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20    9                                                       
CONECT   22   23   26                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   11   25   22                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23   30                                                       
CONECT   30   29                                                            
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041750
HETATM    1  C1  UNL     1      -4.188  -5.207   0.924  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.102  -4.793   0.122  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.602  -3.499   0.172  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.148  -2.555   1.014  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.689  -1.270   1.098  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.605  -0.817   0.314  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.230   0.584   0.398  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.183   1.438   0.819  1.00  0.00           O1+
HETATM    9  C7  UNL     1      -1.998   2.700   0.942  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.028   3.508   1.381  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.845   4.853   1.517  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.909   5.617   1.960  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.617   5.421   1.214  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.590   4.624   0.779  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.641   5.175   0.473  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.761   3.263   0.637  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.241   2.485   0.214  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.008   1.054   0.084  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.019   0.364  -0.314  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.028  -0.324  -0.711  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.366  -0.204  -2.090  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.683  -0.598  -2.164  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.821  -2.095  -2.230  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.178  -2.647  -3.336  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.368  -0.073  -0.954  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.843   1.212  -1.293  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.288   0.096   0.050  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.457  -0.679   1.191  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.074  -1.759  -0.516  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.550  -3.079  -0.598  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.956  -3.985  -1.466  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.306  -6.302   0.913  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.067  -4.882   1.974  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.144  -4.776   0.551  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.987  -2.872   1.632  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.122  -0.526   1.765  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.991   3.046   1.615  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.080   5.806   2.931  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.516   6.489   1.337  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.815   6.163   0.561  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.241   2.827  -0.050  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.944  -1.472  -0.617  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.115  -0.206  -3.116  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.900  -2.365  -2.339  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.465  -2.613  -1.338  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.922  -3.581  -3.122  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.206  -0.714  -0.604  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.720   1.397  -0.921  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.221   1.138   0.391  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.252  -0.221   2.029  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.280  -1.474  -1.187  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.177  -3.673  -2.035  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    6   36
CONECT    6    7   29
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   37
CONECT   11   12   13   13
CONECT   12   38
CONECT   13   14   39
CONECT   14   15   16   16
CONECT   15   40
CONECT   16   17
CONECT   17   18   18   41
CONECT   18   19
CONECT   19   20
CONECT   20   21   27   42
CONECT   21   22
CONECT   22   23   25   43
CONECT   23   24   44   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
CONECT   29   30   30   51
CONECT   30   31
CONECT   31   52
END

HMDB0041750
     RDKit          3D
Isopeonidin 3-arabinoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.1881   -5.2065    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -4.7925    0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -3.4987    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -2.5549    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.2703    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -0.8165    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.5842    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.4377    0.8189 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.9979    2.7003    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    3.5080    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    4.8530    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    5.6170    1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    5.4206    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    4.6244    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    5.1755    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    3.2628    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.4853    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.0542    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.3644   -0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.3241   -0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662   -0.2039   -2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.5984   -2.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8209   -2.0949   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -2.6471   -3.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.0728   -0.9543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8431    1.2119   -1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    0.0959    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4567   -0.6792    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.7592   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -3.0794   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -3.9848   -1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -6.3025    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -4.8819    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442   -4.7762    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -2.8720    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -0.5264    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    3.0465    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    5.8056    2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    6.4895    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    6.1626    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.8270   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -1.4724   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.2062   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -2.3648   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -2.6129   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.5806   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -0.7144   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    1.3969   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    1.1379    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.2206    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.4737   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -3.6733   -2.0348 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 18  7  1  0
 27 20  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  6
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  CHG  1   8   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopeonidin 3-O-arabinoside	HMDB

Chemical Formula

C₂₁H₂₁O₁₀

Average Molecular Weight

433.3854

Monoisotopic Molecular Weight

433.113471892

IUPAC Name

3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C21H20O10/c1-28-14-3-2-9(4-13(14)25)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-12(24)5-10(23)6-15(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1

InChI Key

FXNWBJIHSLHFRS-BNDYYXHWSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041750)
Cytoplasm (HMDB: HMDB0041750)

Source

Exogenous

Food

Food (HMDB: HMDB0041750)

Endogenous

Plant

Plant (HMDB: HMDB0041750)

Not Available

Nutrient (HMDB: HMDB0041750)

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	0.31 g/L	ALOGPS
logP	1.12	ALOGPS
logP	1.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.78 m³·mol⁻¹	ChemAxon
Polarizability	42.22 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
DarkChem	[M+H]+	198.179	31661259
DarkChem	[M-H]-	193.125	31661259
DeepCCS	[M+H]+	190.362	30932474
DeepCCS	[M-H]-	188.414	30932474
DeepCCS	[M-2H]-	221.653	30932474
DeepCCS	[M+Na]+	196.103	30932474
AllCCS	[M+H]+	201.2	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-arabinoside	COC1=C(O)C=C(C=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	5993.0	Standard polar	33892256
Isopeonidin 3-arabinoside	COC1=C(O)C=C(C=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	4173.7	Standard non polar	33892256
Isopeonidin 3-arabinoside	COC1=C(O)C=C(C=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1	4205.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopeonidin 3-arabinoside,1TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3958.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	3985.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3992.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	4005.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O	3942.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O	3957.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3811.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3793.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3789.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3881.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3808.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3807.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O	3806.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3810.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3857.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3861.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3873.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	3795.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	3801.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3882.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3885.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3750.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3808.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	3711.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3696.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3701.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3693.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3701.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3786.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3735.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3710.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3704.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3727.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3732.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3719.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3730.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3717.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3711.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3721.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3806.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3802.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C	3708.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3747.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O	3693.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O	3685.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3645.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3633.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3715.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3725.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3717.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3685.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3682.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3692.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3662.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3664.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3671.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,5TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C	3715.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,5TMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3707.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,5TMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3720.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,5TMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3662.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,5TMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3645.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,5TMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O	3667.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,6TMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3681.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4241.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	4282.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4284.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4292.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O	4219.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,1TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O	4233.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4349.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4363.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4347.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4418.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4363.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4350.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O	4356.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4333.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4362.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4389.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4391.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	4345.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	4327.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4391.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,2TBDMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4396.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4490.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4520.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O	4480.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4478.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4489.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4449.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4459.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #16	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4495.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #17	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4518.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #18	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4498.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #19	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4471.1	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4468.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #20	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4510.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4497.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4489.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4444.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4471.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4467.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4491.4	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,3TBDMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4493.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #1	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4628.2	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #10	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4593.3	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #11	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O	4652.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #12	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4651.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #13	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4606.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #14	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4582.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #15	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4665.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #2	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4661.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #3	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4655.5	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #4	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4602.7	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #5	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4605.6	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #6	COC1=CC=C(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4604.8	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #7	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4576.0	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #8	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4579.9	Semi standard non polar	33892256
Isopeonidin 3-arabinoside,4TBDMS,isomer #9	COC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4579.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9102300000-aac92cf9c0540af044a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-arabinoside GC-MS (3 TMS) - 70eV, Positive	splash10-053r-9100027000-aa18bf308da3606bdedb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 3-arabinoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopeonidin 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 - Isopeonidin 3-arabinoside 10V, Positive-QTOF	splash10-0udi-0079300000-1ea475549bc1d3669585	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-arabinoside 20V, Positive-QTOF	splash10-0uk9-0298000000-5e1c865fc1ea840b9d9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-arabinoside 40V, Positive-QTOF	splash10-00di-1891000000-a0ada74053361cf1666a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-arabinoside 10V, Positive-QTOF	splash10-0ue9-0009800000-675063cef18f17581160	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-arabinoside 20V, Positive-QTOF	splash10-0udi-1019400000-bd3e27618a5c4112fd37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopeonidin 3-arabinoside 40V, Positive-QTOF	splash10-0uk9-3194100000-027d31f201193e4903ed	2021-09-22	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

FDB029920

KNApSAcK ID

Not Available

Chemspider ID

30777636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71749556

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Isopeonidin 3-arabinoside (HMDB0041750)

MOL for HMDB0041750 (Isopeonidin 3-arabinoside)

3D MOL for HMDB0041750 (Isopeonidin 3-arabinoside)

3D SDF for HMDB0041750 (Isopeonidin 3-arabinoside)

3D-SDF for HMDB0041750 (Isopeonidin 3-arabinoside)

PDB for HMDB0041750 (Isopeonidin 3-arabinoside)

3D PDB for HMDB0041750 (Isopeonidin 3-arabinoside)

SMILES for HMDB0041750 (Isopeonidin 3-arabinoside)

INCHI for HMDB0041750 (Isopeonidin 3-arabinoside)

Structure for HMDB0041750 (Isopeonidin 3-arabinoside)

3D Structure for HMDB0041750 (Isopeonidin 3-arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra