NP-MRD: Showing NP-Card for Pelargonidin 5-galactoside (NP0054547)

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Record Information

Version

2.0

Created at

2022-04-28 00:52:06 UTC

Updated at

2022-04-28 00:52:06 UTC

NP-MRD ID

NP0054547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pelargonidin 5-galactoside

Description

Pelargonidin 5-galactoside is found in Cassia auriculata .

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304282202522D          

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

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.0998   -0.6897    3.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    0.1529    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.7195    1.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3597   -0.3191    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    0.1348   -0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6445   -0.7845   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.4652   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -2.7979   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -3.5595   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -4.8958   -1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -3.0183   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.7071   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.2198   -0.4517 O   0  0  0  0  0  3  0  0  0  0  0  0
    3.2515    0.0300   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    0.4302    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -0.5036    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -0.2314    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    1.0131    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    1.2744    0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    1.9634    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.6505    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    0.8374    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    2.1473    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    0.3314   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.9511   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.4381   -1.6512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0371    1.5146   -2.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    0.9126   -1.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6663   -0.1960   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.6323    0.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7905    2.0396    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -1.4470    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.4531    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    0.9749    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    1.2702    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    1.1672   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.2500   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -5.5853   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -3.6205   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -1.4796   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346   -0.9863    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040    1.1011    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    2.9363    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    2.4353    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    2.7271    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.0055   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -0.3962   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    1.7652   -3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.6494   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    0.0400   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    2.5226    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390    2.7400    1.5013 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 25  1  0
 25 24  2  0
 24 22  1  0
 22 23  1  0
 22 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  3  1  0
  8  7  2  0
 21 15  1  0
 12 25  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  1
  5 36  1  1
 24 46  1  0
 23 45  1  0
 11 39  1  0
 10 38  1  0
  8 37  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  6
 29 50  1  0
 30 51  1  6
 31 52  1  0
M  CHG  1  13   1
M  END

  Mrv1652304282202522D          

 31 34  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289   -0.0000    0.0000 O   0  3  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   -1.2375    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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   -4.1250    0.0000 O   0  0  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
    0.0000   -4.1250    0.0000 O   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  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 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
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
  1 31  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0054547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C=C(O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-6-11(24)5-14-12(15)7-13(25)20(29-14)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17+,18+,19-,21-/m1/s1

> <INCHI_KEY>
AFRWRFLTMADQHJ-WVXKDWSHSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.388

> <EXACT_MASS>
433.112923296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.51542550010329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.6713999999999993

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.0204525331203484

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0547235787497335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463387677

> <JCHEM_POLAR_SURFACE_AREA>
173.21

> <JCHEM_REFRACTIVITY>
114.27659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31    1                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁O₁₀

Average Mass

433.3880 Da

Monoisotopic Mass

433.11292 Da

IUPAC Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C3C=C(O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-6-11(24)5-14-12(15)7-13(25)20(29-14)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17+,18+,19-,21-/m1/s1

InChI Key

AFRWRFLTMADQHJ-WVXKDWSHSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Senna auriculata	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.04	ALOGPS
logP	0.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	173.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.28 m³·mol⁻¹	ChemAxon
Polarizability	42.52 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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Pelargonidin 5-galactoside (NP0054547)

MOL for NP0054547 (Pelargonidin 5-galactoside)

3D MOL for NP0054547 (Pelargonidin 5-galactoside)

3D SDF for NP0054547 (Pelargonidin 5-galactoside)

3D-SDF for NP0054547 (Pelargonidin 5-galactoside)

PDB for NP0054547 (Pelargonidin 5-galactoside)

3D PDB for NP0054547 (Pelargonidin 5-galactoside)

SMILES for NP0054547 (Pelargonidin 5-galactoside)

INCHI for NP0054547 (Pelargonidin 5-galactoside)

Structure for NP0054547 (Pelargonidin 5-galactoside)

3D Structure for NP0054547 (Pelargonidin 5-galactoside)