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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:54:02 UTC

Update Date

2021-09-24 09:54:02 UTC

HMDB ID

HMDB0304455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

pelargonidin-3-O-rutinoside

Description

pelargonidin-3-O-rutinoside 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. pelargonidin-3-O-rutinoside has been detected, but not quantified in, several different foods, such as passion fruits (Passiflora edulis), narrowleaf cattails (Typha angustifolia), rice (Oryza sativa), white mustards (Sinapis alba), and fennels (Foeniculum vulgare). This could make pelargonidin-3-O-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on pelargonidin-3-O-rutinoside.

Structure

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

  Mrv1533005141513012D          

 41 45  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  CHG  2  26   1  40  -1
M  END

HMDB0304455
     RDKit          3D
pelargonidin-3-O-rutinoside
 71 75  0  0  0  0  0  0  0  0999 V2000
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 41 71  1  0
M  CHG  2  15  -1  21   1
M  END

  Mrv1533005141513012D          

 41 45  0  0  0  0            999 V2000
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 28 34  2  0  0  0  0
 22 27  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 24 39  1  0  0  0  0
  9 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  CHG  2  26   1  40  -1
M  END
> <DATABASE_ID>
HMDB0304455

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(C=C(O)C=C4[O-])[O+]=C3C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)

> <INCHI_KEY>
IFYOHQQBIKDHFT-UHFFFAOYSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.523

> <EXACT_MASS>
578.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.72538428248336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-5-olate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-0.35970000000000013

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.535846227977437

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396817813952819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

> <JCHEM_POLAR_SURFACE_AREA>
234.95999999999995

> <JCHEM_REFRACTIVITY>
155.69650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-5-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304455
     RDKit          3D
pelargonidin-3-O-rutinoside
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.5433    2.6368   -3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    1.4155   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    0.8200   -2.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.0409   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    0.1603   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    0.8306   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.2701    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    0.2642    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.4770    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.5965    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.3657    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.0531    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121    0.2859    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635    0.7061    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.8924    4.6301 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.8937    0.9346    3.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960    0.7339    2.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435    0.9685    3.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314    0.3181    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    0.0835    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071   -0.3106    0.1485 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3421   -0.5536   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -0.9894   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.2011   -2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -1.5917   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.8015   -4.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -2.1975   -5.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.5877   -3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.1888   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -1.8161    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -2.1371    3.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.6324    2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.4841    3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.3621    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -2.5139    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    0.7150    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    1.5248    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    0.9188   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    1.3958    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    1.8611   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8853   -2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    3.5523   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.7591   -3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.4571   -4.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.6572   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    2.0530   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    1.4336   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.4851    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.6884   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.0849    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    0.2087    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2201    1.2590    4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6925    0.1702    3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0407    0.1567    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -1.0433   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -1.7420   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -2.3406   -5.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.7451   -3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -1.0350   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -2.6092    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.4568    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -2.5322    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -0.1730    3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.0376    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -3.3158    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -0.3451    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    1.1816    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -0.0615   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    2.2542    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    2.8969   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    1.1479   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  7  1  0
 22 11  1  0
 29 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  CHG  2  15  -1  21   1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+1
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   41                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   12                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   22                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   25   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   24                                                  
CONECT   40   39                                                            
CONECT   41    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0304455
HETATM    1  C1  UNL     1       5.543   2.637  -3.446  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.838   1.415  -2.577  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.683   0.820  -2.144  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.322   1.041  -0.845  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.254   0.160  -0.541  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.131   0.831  -0.093  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.091  -0.270   0.223  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.057   0.264   0.695  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.977  -0.477   1.342  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.125  -0.597   0.567  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.424  -0.366   0.826  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.788   0.053   2.102  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.112   0.286   2.369  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.564   0.706   3.618  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.605   0.892   4.630  1.00  0.00           O1-
HETATM   16  C11 UNL     1      -6.894   0.935   3.868  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.796   0.734   2.832  1.00  0.00           C  
HETATM   18  O6  UNL     1      -9.143   0.969   3.096  1.00  0.00           O  
HETATM   19  C13 UNL     1      -7.331   0.318   1.603  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.999   0.084   1.332  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.607  -0.311   0.149  1.00  0.00           O1+
HETATM   22  C15 UNL     1      -4.342  -0.554  -0.176  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.075  -0.989  -1.546  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.153  -1.201  -2.387  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.979  -1.592  -3.687  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.728  -1.802  -4.246  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.604  -2.197  -5.568  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.668  -1.588  -3.397  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.822  -1.189  -2.071  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.495  -1.816   1.869  1.00  0.00           C  
HETATM   31  O9  UNL     1      -1.235  -2.137   3.004  1.00  0.00           O  
HETATM   32  C23 UNL     1       0.942  -1.632   2.310  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.102  -0.484   3.082  1.00  0.00           O  
HETATM   34  C24 UNL     1       1.724  -1.362   1.020  1.00  0.00           C  
HETATM   35  O11 UNL     1       1.838  -2.514   0.275  1.00  0.00           O  
HETATM   36  C25 UNL     1       5.389   0.715   0.176  1.00  0.00           C  
HETATM   37  O12 UNL     1       5.167   1.525   1.296  1.00  0.00           O  
HETATM   38  C26 UNL     1       6.782   0.919  -0.312  1.00  0.00           C  
HETATM   39  O13 UNL     1       7.603   1.396   0.699  1.00  0.00           O  
HETATM   40  C27 UNL     1       6.756   1.861  -1.482  1.00  0.00           C  
HETATM   41  O14 UNL     1       8.062   1.885  -2.005  1.00  0.00           O  
HETATM   42  H1  UNL     1       5.943   3.552  -2.995  1.00  0.00           H  
HETATM   43  H2  UNL     1       4.449   2.759  -3.580  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.985   2.457  -4.445  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.406   0.657  -3.166  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.932   2.053  -0.636  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.725   1.434  -0.945  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.301   1.485   0.760  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.858  -0.688  -0.801  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.283   0.085   2.288  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.095   0.209   2.912  1.00  0.00           H  
HETATM   52  H11 UNL     1      -7.220   1.259   4.840  1.00  0.00           H  
HETATM   53  H12 UNL     1      -9.692   0.170   3.446  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.041   0.157   0.783  1.00  0.00           H  
HETATM   55  H14 UNL     1      -6.139  -1.043  -1.959  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.880  -1.742  -4.303  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.649  -2.341  -5.928  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.662  -1.745  -3.807  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.937  -1.035  -1.473  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.539  -2.609   1.107  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.637  -2.457   3.697  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.375  -2.532   2.772  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.304  -0.173   3.538  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.732  -1.038   1.328  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.892  -3.316   0.869  1.00  0.00           H  
HETATM   66  H25 UNL     1       5.306  -0.345   0.496  1.00  0.00           H  
HETATM   67  H26 UNL     1       5.628   1.182   2.109  1.00  0.00           H  
HETATM   68  H27 UNL     1       7.244  -0.061  -0.639  1.00  0.00           H  
HETATM   69  H28 UNL     1       7.337   2.254   1.074  1.00  0.00           H  
HETATM   70  H29 UNL     1       6.546   2.897  -1.126  1.00  0.00           H  
HETATM   71  H30 UNL     1       8.104   1.148  -2.674  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   47   48
CONECT    7    8   34   49
CONECT    8    9
CONECT    9   10   30   50
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   51
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   16   17   17   52
CONECT   17   18   19
CONECT   18   53
CONECT   19   20   20   54
CONECT   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   29
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27   28
CONECT   27   57
CONECT   28   29   29   58
CONECT   29   59
CONECT   30   31   32   60
CONECT   31   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   64
CONECT   35   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   71
END

HMDB0304455
     RDKit          3D
pelargonidin-3-O-rutinoside
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.5433    2.6368   -3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    1.4155   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    0.8200   -2.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.0409   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    0.1603   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    0.8306   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.2701    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    0.2642    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.4770    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.5965    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.3657    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.0531    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121    0.2859    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635    0.7061    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.8924    4.6301 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.8937    0.9346    3.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960    0.7339    2.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1435    0.9685    3.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314    0.3181    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988    0.0835    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071   -0.3106    0.1485 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3421   -0.5536   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -0.9894   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.2011   -2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -1.5917   -3.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.8015   -4.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -2.1975   -5.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.5877   -3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.1888   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -1.8161    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -2.1371    3.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.6324    2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.4841    3.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.3621    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -2.5139    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    0.7150    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    1.5248    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    0.9188   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    1.3958    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    1.8611   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8853   -2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    3.5523   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.7591   -3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.4571   -4.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.6572   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    2.0530   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    1.4336   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.4851    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.6884   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.0849    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    0.2087    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2201    1.2590    4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6925    0.1702    3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0407    0.1567    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -1.0433   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -1.7420   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -2.3406   -5.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.7451   -3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -1.0350   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -2.6092    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.4568    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -2.5322    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -0.1730    3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.0376    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -3.3158    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -0.3451    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    1.1816    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -0.0615   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    2.2542    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    2.8969   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043    1.1479   -2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  7  1  0
 22 11  1  0
 29 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  CHG  2  15  -1  21   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.523

Monoisotopic Molecular Weight

578.163555646

IUPAC Name

7-hydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-5-olate

Traditional Name

7-hydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-5-olate

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=CC4=C(C=C(O)C=C4[O-])[O+]=C3C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)

InChI Key

IFYOHQQBIKDHFT-UHFFFAOYSA-N

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
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Phenoxide
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic zwitterion
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304455)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

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	0.84	ALOGPS
logP	-0.36	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.7 m³·mol⁻¹	ChemAxon
Polarizability	55.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	228.913	32859911
AllCCS	[M+H-H2O]+	227.505	32859911
AllCCS	[M+Na]+	230.541	32859911
AllCCS	[M+NH4]+	230.183	32859911
AllCCS	[M-H]-	221.661	32859911
AllCCS	[M+Na-2H]-	223.552	32859911
AllCCS	[M+HCOO]-	225.774	32859911
DeepCCS	[M+H]+	222.531	30932474
DeepCCS	[M-H]-	220.457	30932474
DeepCCS	[M-2H]-	253.699	30932474
DeepCCS	[M+Na]+	228.271	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 - pelargonidin-3-O-rutinoside 10V, Positive-QTOF	splash10-0229-0190180000-2119acba20a5985e8d05	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside 20V, Positive-QTOF	splash10-00di-0190100000-69ff33a14b5d149d7232	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside 40V, Positive-QTOF	splash10-00di-1890000000-5cf9104bf9cdc15a1254	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside 10V, Negative-QTOF	splash10-05r0-3480390000-9740be763405a10c2f20	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside 20V, Negative-QTOF	splash10-014i-2490010000-c25a6db37ed8af988207	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside 40V, Negative-QTOF	splash10-014i-2390000000-3094990409b3cc775e40	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

FDB031094

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 pelargonidin-3-O-rutinoside (HMDB0304455)

MOL for HMDB0304455 (pelargonidin-3-O-rutinoside)

3D MOL for HMDB0304455 (pelargonidin-3-O-rutinoside)

3D SDF for HMDB0304455 (pelargonidin-3-O-rutinoside)

3D-SDF for HMDB0304455 (pelargonidin-3-O-rutinoside)

PDB for HMDB0304455 (pelargonidin-3-O-rutinoside)

3D PDB for HMDB0304455 (pelargonidin-3-O-rutinoside)

SMILES for HMDB0304455 (pelargonidin-3-O-rutinoside)

INCHI for HMDB0304455 (pelargonidin-3-O-rutinoside)

Structure for HMDB0304455 (pelargonidin-3-O-rutinoside)

3D Structure for HMDB0304455 (pelargonidin-3-O-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra