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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:49:47 UTC

Update Date

2021-09-24 04:49:47 UTC

HMDB ID

HMDB0303813

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Petunidin 3-rhamnoside

Description

Petunidin 3-rhamnoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Petunidin 3-rhamnoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-rhamnoside can be found in common bean, green bean, and yellow wax bean, which makes petunidin 3-rhamnoside a potential biomarker for the consumption of these food products.

Structure

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

Petunidin 3-O-rhamnoside
  Mrv1652309241723022D          

 32 35  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    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
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    0.0000    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0303813
     RDKit          3D
Petunidin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.3966    4.1334   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    4.0638   -0.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    2.8311   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.6292   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    0.4152   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -0.8717   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -1.9793   -0.8766 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8996   -3.1723   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -4.2509   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -5.5436   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -6.5709   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -5.7837   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -4.7027    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -3.4205   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -2.3281    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.0688   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -0.0084    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.0759    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.9595    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.3310    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    2.8582    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    0.7595    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    1.5572    2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.7305    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -0.3867    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.6189   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.8498   -0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    0.4037   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.5518   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    1.5098   -2.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.7451   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    3.9223   -2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    3.9001   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    3.5045    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    5.1839    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.7320   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -4.0592   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -6.9605   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -6.8055    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.8794    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.4859    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.8822    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    1.0649    3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    3.0724    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    3.2022    3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    3.2832    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -0.2555    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    1.4094    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    1.6162    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.2208    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.0784   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.7260   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.5389   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    0.6806   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    3.9324   -2.4979 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
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31  3  1  0
 16  6  1  0
 26 18  1  0
 14  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
 32 55  1  0
M  CHG  1   7   1
M  END

Petunidin 3-O-rhamnoside
  Mrv1652309241723022D          

 32 35  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    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
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    0.0000    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0303813

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=CC(O)=C2)C=C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9,17,19-20,22,25,27-28H,1-2H3,(H2-,23,24,26)/p+1

> <INCHI_KEY>
RDVXMVSDKLUVEL-UHFFFAOYSA-O

> <FORMULA>
C22H23O10

> <MOLECULAR_WEIGHT>
447.412

> <EXACT_MASS>
447.129121956

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.50116153270577

> <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-trihydroxy-6-methyloxan-2-yl)oxy]-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.5042999999999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.484120021395158

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3489401907524945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239459153

> <JCHEM_POLAR_SURFACE_AREA>
162.20999999999998

> <JCHEM_REFRACTIVITY>
119.19609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303813
     RDKit          3D
Petunidin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.3966    4.1334   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    4.0638   -0.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    2.8311   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.6292   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    0.4152   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -0.8717   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -1.9793   -0.8766 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8996   -3.1723   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -4.2509   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -5.5436   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -6.5709   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -5.7837   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -4.7027    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -3.4205   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -2.3281    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.0688   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -0.0084    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.0759    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.9595    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.3310    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    2.8582    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    0.7595    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    1.5572    2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.7305    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -0.3867    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.6189   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.8498   -0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    0.4037   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.5518   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    1.5098   -2.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.7451   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    3.9223   -2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    3.9001   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    3.5045    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    5.1839    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.7320   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -4.0592   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -6.9605   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -6.8055    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.8794    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.4859    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.8822    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    1.0649    3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    3.0724    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    3.2022    3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    3.2832    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -0.2555    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    1.4094    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    1.6162    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.2208    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.0784   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.7260   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.5389   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    0.6806   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    3.9324   -2.4979 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
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31  3  1  0
 16  6  1  0
 26 18  1  0
 14  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
 32 55  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Petunidin 3-O-rhamnoside                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   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  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13                                                       
CONECT   20   14   21                                                       
CONECT   21   20   11   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303813
HETATM    1  C1  UNL     1      -0.397   4.133  -0.294  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.650   4.064  -0.888  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.246   2.831  -1.107  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.622   1.629  -0.746  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.203   0.415  -0.958  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.631  -0.872  -0.612  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.326  -1.979  -0.877  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -1.900  -3.172  -0.604  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.703  -4.251  -0.922  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.295  -5.544  -0.652  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.141  -6.571  -0.994  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.065  -5.784  -0.054  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.260  -4.703   0.264  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.677  -3.421  -0.009  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.086  -2.328   0.289  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.398  -1.069  -0.015  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.384  -0.008   0.293  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.632   0.076   0.902  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.502   0.959   1.970  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.672   1.331   2.548  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.770   2.858   2.464  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.912   0.760   1.979  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.998   1.557   2.406  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.966   0.731   0.480  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.743  -0.387   0.118  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.594   0.619  -0.145  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.144   1.850  -0.605  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.468   0.404  -1.560  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.127   1.552  -1.936  1.00  0.00           C  
HETATM   30  O9  UNL     1      -5.379   1.510  -2.531  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.496   2.745  -1.699  1.00  0.00           C  
HETATM   32  O10 UNL     1      -4.123   3.922  -2.061  1.00  0.00           O  
HETATM   33  H1  UNL     1       0.393   3.900  -1.045  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.233   3.504   0.579  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.167   5.184   0.046  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.663   1.732  -0.295  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.664  -4.059  -1.390  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.851  -6.960  -0.392  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.773  -6.805   0.144  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.697  -4.879   0.729  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.036  -2.486   0.748  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.012  -0.882   1.245  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.644   1.065   3.640  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.349   3.072   1.543  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.303   3.202   3.356  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.730   3.283   2.398  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.118  -0.255   2.424  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.775   1.409   1.797  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.511   1.616   0.092  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.216  -1.221   0.161  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.646  -0.078  -0.980  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.509   1.726  -1.337  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.961  -0.539  -1.745  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.884   0.681  -2.728  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.039   3.932  -2.498  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6   28   28
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   37
CONECT   10   11   12   12
CONECT   11   38
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15
CONECT   15   16   16   41
CONECT   16   17
CONECT   17   18
CONECT   18   19   26   42
CONECT   19   20
CONECT   20   21   22   43
CONECT   21   44   45   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   52
CONECT   28   29   53
CONECT   29   30   31   31
CONECT   30   54
CONECT   31   32
CONECT   32   55
END

HMDB0303813
     RDKit          3D
Petunidin 3-rhamnoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.3966    4.1334   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    4.0638   -0.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    2.8311   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.6292   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    0.4152   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -0.8717   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -1.9793   -0.8766 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8996   -3.1723   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -4.2509   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -5.5436   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -6.5709   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -5.7837   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -4.7027    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -3.4205   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -2.3281    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.0688   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -0.0084    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.0759    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.9595    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.3310    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    2.8582    2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    0.7595    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    1.5572    2.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.7305    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -0.3867    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.6189   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.8498   -0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    0.4037   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.5518   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    1.5098   -2.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.7451   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    3.9223   -2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    3.9001   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    3.5045    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    5.1839    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.7320   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -4.0592   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -6.9605   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -6.8055    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.8794    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -2.4859    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.8822    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    1.0649    3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    3.0724    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    3.2022    3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    3.2832    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -0.2555    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    1.4094    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    1.6162    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -1.2208    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.0784   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.7260   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.5389   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    0.6806   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    3.9324   -2.4979 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
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31  3  1  0
 16  6  1  0
 26 18  1  0
 14  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
 32 55  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃O₁₀

Average Molecular Weight

447.412

Monoisotopic Molecular Weight

447.129121956

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1lambda4-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=CC(O)=C2)C=C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9,17,19-20,22,25,27-28H,1-2H3,(H2-,23,24,26)/p+1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
logP	1.99	ALOGPS
logP	1.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.2 m³·mol⁻¹	ChemAxon
Polarizability	44.5 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
AllCCS	[M+H]+	204.689	32859911
AllCCS	[M+H-H2O]+	202.228	32859911
AllCCS	[M+Na]+	207.599	32859911
AllCCS	[M+NH4]+	206.952	32859911
AllCCS	[M-H]-	204.297	32859911
AllCCS	[M+Na-2H]-	204.729	32859911
AllCCS	[M+HCOO]-	205.359	32859911
DeepCCS	[M+H]+	194.152	30932474
DeepCCS	[M-H]-	191.757	30932474
DeepCCS	[M-2H]-	224.705	30932474
DeepCCS	[M+Na]+	200.065	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-rhamnoside 10V, Positive-QTOF	splash10-0udj-0079300000-ab32ffd21bc39160fdb8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-rhamnoside 20V, Positive-QTOF	splash10-0uk9-0298000000-b2783febf73746efd121	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-rhamnoside 40V, Positive-QTOF	splash10-0abc-0691000000-a21face46535d0f77fed	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB021737

KNApSAcK ID

Not Available

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

Not Available

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

Not Available

Showing metabocard for Petunidin 3-rhamnoside (HMDB0303813)

MOL for HMDB0303813 (Petunidin 3-rhamnoside)

3D MOL for HMDB0303813 (Petunidin 3-rhamnoside)

3D SDF for HMDB0303813 (Petunidin 3-rhamnoside)

3D-SDF for HMDB0303813 (Petunidin 3-rhamnoside)

PDB for HMDB0303813 (Petunidin 3-rhamnoside)

3D PDB for HMDB0303813 (Petunidin 3-rhamnoside)

SMILES for HMDB0303813 (Petunidin 3-rhamnoside)

INCHI for HMDB0303813 (Petunidin 3-rhamnoside)

Structure for HMDB0303813 (Petunidin 3-rhamnoside)

3D Structure for HMDB0303813 (Petunidin 3-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra