NP-MRD: Showing NP-Card for Delphinidin-3-O-arabinoside chloride (NP0140294)

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Record Information

Version

2.0

Created at

2022-06-29 21:21:51 UTC

Updated at

2022-06-29 21:21:51 UTC

NP-MRD ID

NP0140294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delphinidin-3-O-arabinoside chloride

Description

Delphinidin-3-o-arabinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Delphinidin-3-O-arabinoside chloride was first documented in 2015 (PMID: 26413797). Based on a literature review a small amount of articles have been published on Delphinidin-3-o-arabinoside (PMID: 35488209) (PMID: 33809170).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223212D          

 32 34  0  0  1  0            999 V2000
    0.1844    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2446    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2446    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5301    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1844    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    0.0000    0.0000 Cl  0  5  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 13 27  1  0  0  0  0
 11 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  1  0  0  0
  2 31  1  1  0  0  0
M  CHG  2  16   1  32  -1
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.3813   -4.3535   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -3.7213   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -4.4920   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -3.8606   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -4.5519   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -2.4852   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -1.8608   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.4727    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.1682    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.2967    0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7859   -0.0787    1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.0654    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -0.8195    0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0740   -0.4129    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -0.6380   -1.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9236   -0.1962   -2.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    0.3180   -0.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0968    0.4674   -2.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.2308    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    1.6703    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    2.5448    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    3.9152    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    4.7393    0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    4.4325    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    5.7966    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    3.5907    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    4.0992    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    2.2422    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.4563    0.0919 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8116   -1.7204   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -2.3736   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -5.8476   -4.7012    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -5.5666   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -5.5604   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -2.4402   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -1.3897    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.2622    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    1.1315    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -1.8668    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408    0.3530   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -1.6404   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -0.9202   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    1.2641   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.0207   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    2.1764    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    5.7184    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    6.3024    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    5.0775    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    1.5982    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288   -1.7847   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  4  2  0
  4  5  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 31  1  0
 31 30  2  0
 30 29  1  0
 29 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 10 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  1  0
 19  8  1  0
 28 20  1  0
 30  6  1  0
 14 41  1  0
 13 40  1  1
 12 38  1  0
 12 39  1  0
 10 37  1  6
  7 36  1  0
  5 35  1  0
  3 34  1  0
  1 33  1  0
 31 51  1  0
 21 46  1  0
 23 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 17 44  1  1
 18 45  1  0
 15 42  1  6
 16 43  1  0
M  CHG  2  29   1  32  -1
M  END


  Mrv1652306292223212D          

 32 34  0  0  1  0            999 V2000
    0.1844    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2446    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2446    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5301    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1844    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    0.0000    0.0000 Cl  0  5  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 13 27  1  0  0  0  0
 11 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  1  0  0  0
  2 31  1  1  0  0  0
M  CHG  2  16   1  32  -1
M  END
> <DATABASE_ID>
NP0140294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].O[C@H]1CO[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1

> <INCHI_KEY>
BQQCUFJAUJKCKH-GOWHUIJJSA-N

> <FORMULA>
C20H19ClO11

> <MOLECULAR_WEIGHT>
470.81

> <EXACT_MASS>
470.0615891

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89005778357729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.7750999999999988

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.2935365720613285

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3666130787505235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52659856908344

> <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997

> <JCHEM_REFRACTIVITY>
112.27589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.344   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.990   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.323   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.323   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.990   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.344   3.080   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.990   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.344   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.678   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.012   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.345   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.679  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.679  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.345  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.012  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.678  -2.310   0.000  0.00  0.00           O+1
HETATM   17  C   UNK     0       0.344  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.990  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.990  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.323  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.657  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.657  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.323  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.991  -1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.991  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.323  -6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.013  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.345   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.657   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.657   5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.990   6.930   0.000  0.00  0.00           O+0
HETATM   32 Cl   UNK     0      11.413   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   13                                                            
CONECT   28   11                                                            
CONECT   29    4                                                            
CONECT   30    3                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉ClO₁₁

Average Mass

470.8100 Da

Monoisotopic Mass

470.06159 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[Cl-].O[C@H]1CO[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1

InChI Key

BQQCUFJAUJKCKH-GOWHUIJJSA-N

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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organic zwitterion
Hydrocarbon derivative
Organic salt
Organic oxygen compound
Organic chloride salt
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52083810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91810628

PDB ID

Not Available

ChEBI ID

169736

Good Scents ID

Not Available

References

General References

Guo X, Shakeel M, Wang D, Qu C, Yang S, Ahmad S, Song Z: Metabolome and transcriptome profiling unveil the mechanisms of light-induced anthocyanin synthesis in rabbiteye blueberry (vaccinium ashei: Reade). BMC Plant Biol. 2022 Apr 29;22(1):223. doi: 10.1186/s12870-022-03585-x. [PubMed:35488209 ]
Cai M, Xie C, Zhong H, Tian B, Yang K: Identification of Anthocyanins and Their Fouling Mechanisms during Non-Thermal Nanofiltration of Blueberry Aqueous Extracts. Membranes (Basel). 2021 Mar 12;11(3):200. doi: 10.3390/membranes11030200. [PubMed:33809170 ]
Real Hernandez LM, Fan J, Johnson MH, Gonzalez de Mejia E: Berry Phenolic Compounds Increase Expression of Hepatocyte Nuclear Factor-1alpha (HNF-1alpha) in Caco-2 and Normal Colon Cells Due to High Affinities with Transcription and Dimerization Domains of HNF-1alpha. PLoS One. 2015 Sep 28;10(9):e0138768. doi: 10.1371/journal.pone.0138768. eCollection 2015. [PubMed:26413797 ]

Showing NP-Card for Delphinidin-3-O-arabinoside chloride (NP0140294)

MOL for NP0140294 (Delphinidin-3-O-arabinoside chloride)

3D MOL for NP0140294 (Delphinidin-3-O-arabinoside chloride)

3D SDF for NP0140294 (Delphinidin-3-O-arabinoside chloride)

3D-SDF for NP0140294 (Delphinidin-3-O-arabinoside chloride)

PDB for NP0140294 (Delphinidin-3-O-arabinoside chloride)

3D PDB for NP0140294 (Delphinidin-3-O-arabinoside chloride)

SMILES for NP0140294 (Delphinidin-3-O-arabinoside chloride)

INCHI for NP0140294 (Delphinidin-3-O-arabinoside chloride)

Structure for NP0140294 (Delphinidin-3-O-arabinoside chloride)

3D Structure for NP0140294 (Delphinidin-3-O-arabinoside chloride)