Mrv0541 02241223272D
40 44 0 0 1 0 999 V2000
-0.0107 -2.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -0.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 -1.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 2.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 -0.0113 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.4683 -0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 -0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 -0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 -2.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 -2.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 -3.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 -3.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -2.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 -2.6465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6498 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -3.0881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7093 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 -3.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -3.8727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1994 -4.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 -4.0442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4146 -4.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -3.4311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5186 -3.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
6 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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
20 21 1 0 0 0 0
19 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 2 0 0 0 0
17 27 1 0 0 0 0
16 28 2 0 0 0 0
4 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
30 39 1 0 0 0 0
39 40 1 6 0 0 0
M CHG 1 15 1
M END
> <DATABASE_ID>
YMDB01805
> <DATABASE_NAME>
YMDB
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C=O)C(=O)OC3=C2C([OH+]1)=CC(O)=C3
> <INCHI_IDENTIFIER>
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28-33H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1
> <INCHI_KEY>
DYYPRYJWENTOEN-DMRYIZGCSA-O
> <FORMULA>
C26H25O14
> <MOLECULAR_WEIGHT>
561.4683
> <EXACT_MASS>
561.124430508
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
53.13411454632336
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-formyl-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-2-ium
> <ALOGPS_LOGP>
1.66
> <JCHEM_LOGP>
-1.5622943416666668
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.523169616471884
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0276790175445525
> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235745458
> <JCHEM_POLAR_SURFACE_AREA>
215.26
> <JCHEM_REFRACTIVITY>
145.24580000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.38e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
vitisin A (pyranoanthocyanin)
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01805
> <GENERIC_NAME>
Vitisin A
$$$$