Mrv1652309042000392D          

 41 45  0  0  0  0            999 V2000
   -2.8570    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4429    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.6817    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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
CDB005212

> <DATABASE_NAME>
CDB

> <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <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

> <INCHI_KEY>
ZPPQIOUITZSYAO-UHFFFAOYSA-O

> <FORMULA>
C26H29O15

> <MOLECULAR_WEIGHT>
581.4995

> <EXACT_MASS>
581.150645258

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5681923786747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(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_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457956983966169

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326660659691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922638145236

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999993

> <JCHEM_REFRACTIVITY>
142.70829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(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

> <Cannabis Database ID>
CDB005212

> <GENERIC_NAME>
Cyanidin 3-sambubioside

$$$$