Cyanidin 3-0-sambubioside
  Mrv2104 06072104312D          

 41 45  0  0  1  0            999 V2000
    8.3160    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    1.9116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8870    1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    0.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1725   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304    0.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594   -1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -1.8009    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -3.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    1.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7436    0.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0291    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    1.9116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8857    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    1.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8857    0.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3147   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    1.9116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7436    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    2.3241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1725    3.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  6  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
PHUB001607

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1

> <INCHI_KEY>
ZPPQIOUITZSYAO-AOBOYTTNSA-O

> <FORMULA>
C26H29O15

> <MOLECULAR_WEIGHT>
581.502

> <EXACT_MASS>
581.150096654

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2486566332208242

> <JCHEM_AVERAGE_POLARIZABILITY>
54.82784693844201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.0571999999999988

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.457956983966169

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326660659691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692263814524

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999993

> <JCHEM_REFRACTIVITY>
142.70830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$