Mrv0541 02241223272D          

 36 39  0  0  0  0            999 V2000
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   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0500   -3.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3050   -2.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0896   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -3.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5653   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -5.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -5.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -5.8821    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  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  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 13  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
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 26 11  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
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  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
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
CHEM022866

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c24-10-4-13(26)11-6-16(22(34-15(11)5-10)9-1-2-12(25)14(27)3-9)35-23-21(32)20(31)17(36-23)8-33-19(30)7-18(28)29/h1-6,17,20-21,23,31-32H,7-8H2,(H4-,24,25,26,27,28,29)/p+1/t17-,20-,21+,23+/m1/s1

> <INCHI_KEY>
VXFDROQYRNLBSO-CPDIYIAASA-O

> <FORMULA>
C23H21O13

> <MOLECULAR_WEIGHT>
505.405

> <EXACT_MASS>
505.098215758

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.38614717987524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.347999999999999

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.388659898458852

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3078075523181907

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6803113658936963

> <JCHEM_POLAR_SURFACE_AREA>
216.57999999999996

> <JCHEM_REFRACTIVITY>
125.79059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyanidin 3-O-(6''-malonyl-arabinoside)

$$$$