NP-MRD: Showing NP-Card for Cyanidin 3-laminaribioside (NP0048974)

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Record Information

Version

2.0

Created at

2022-03-17 21:05:08 UTC

Updated at

2022-03-17 21:05:08 UTC

NP-MRD ID

NP0048974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-laminaribioside

Description

Cyanidin 3-laminaribioside 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. Cyanidin 3-laminaribioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyanidin 3-laminaribioside has been detected, but not quantified in, garden onions and onion-family vegetables. Cyanidin 3-laminaribioside is found in Allium schoenoprasum. This could make cyanidin 3-laminaribioside a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241207482D          

 43 47  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3960   -3.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0813   -2.7100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0261   -1.8869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2857   -1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -4.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2469   -5.1795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -5.5433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6726   -5.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6174   -4.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8770   -3.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -4.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -6.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -5.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -3.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
 23 42  1  1  0  0  0
 21 43  1  0  0  0  0
M  CHG  1   7   1
M  END


  Mrv0541 02241207482D          

 43 47  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3960   -3.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0813   -2.7100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0261   -1.8869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2857   -1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -4.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2469   -5.1795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -5.5433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6726   -5.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6174   -4.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8770   -3.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -4.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -6.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -5.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -3.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
 23 42  1  1  0  0  0
 21 43  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0048974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22-,23-,25+,26+,27-/m1/s1

> <INCHI_KEY>
YXBNLEZVGITYGW-SQLAXTICSA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.5254

> <EXACT_MASS>
611.161209944

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.92105222793033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.7297000000000002

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.45795600870925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.38832910835931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552632927077093

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
148.67080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.396   0.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.730  -0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.730  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.396  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.062  -1.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.062  -0.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.729   0.415   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -7.729  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.395  -1.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.395  -0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.061   0.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.728   2.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.061   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.728  -0.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394   1.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.060   2.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.063   0.415   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.728   4.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.396  -4.205   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.262  -3.022   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.121  -3.701   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.224  -5.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.606  -5.916   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.885  -5.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.782  -3.522   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.400  -2.843   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.267  -5.738   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.709  -7.453   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.091  -8.132   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.194  -9.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.576 -10.347   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.856  -9.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.752  -7.953   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.370  -7.274   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.032  -7.096   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.414  -7.775   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.238 -10.169   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.679 -11.884   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.915 -10.526   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.055  -6.095   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.365  -1.485   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20    4                                                            
CONECT   21   22   43                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28    9   26                                                       
CONECT   29   25                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42   23                                                            
CONECT   43   21                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
Cyanidin 3-O-beta-(3''-O-beta-D-glucosyl-glucoside)	HMDB

Chemical Formula

C₂₇H₃₁O₁₆

Average Mass

611.5254 Da

Monoisotopic Mass

611.16121 Da

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

CAS Registry Number

53696-63-2

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22-,23-,25+,26+,27-/m1/s1

InChI Key

YXBNLEZVGITYGW-SQLAXTICSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium schoenoprasum	LOTUS Database	35616633

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

Not Available

Substituents

Not Available

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
logP	0.06	ALOGPS
logP	-1.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.67 m³·mol⁻¹	ChemAxon
Polarizability	57.92 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

External Links

HMDB ID

HMDB0037996

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

FDB017190

KNApSAcK ID

C00006659

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

101710212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin 3-laminaribioside (NP0048974)

MOL for NP0048974 (Cyanidin 3-laminaribioside)

3D MOL for NP0048974 (Cyanidin 3-laminaribioside)

3D SDF for NP0048974 (Cyanidin 3-laminaribioside)

3D-SDF for NP0048974 (Cyanidin 3-laminaribioside)

PDB for NP0048974 (Cyanidin 3-laminaribioside)

3D PDB for NP0048974 (Cyanidin 3-laminaribioside)

SMILES for NP0048974 (Cyanidin 3-laminaribioside)

INCHI for NP0048974 (Cyanidin 3-laminaribioside)

Structure for NP0048974 (Cyanidin 3-laminaribioside)

3D Structure for NP0048974 (Cyanidin 3-laminaribioside)