Mrv1652309042000392D
33 36 0 0 1 0 999 V2000
8.0959 -5.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8090 -4.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5243 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 -5.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2404 -5.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9554 -5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9507 -4.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2348 -4.0889 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
11.6626 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3769 -4.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0883 -4.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0838 -3.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3618 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6533 -3.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7950 -2.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3538 -2.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6715 -5.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6747 -6.5608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9633 -6.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9645 -7.7928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6787 -8.2064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3934 -7.7924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3939 -6.9647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1060 -6.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1081 -8.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6788 -9.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2501 -8.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5355 -7.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8050 -4.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8108 -5.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8108 -6.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 -4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3826 -4.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
32 1 2 0 0 0 0
13 14 2 0 0 0 0
14 9 1 0 0 0 0
5 6 2 0 0 0 0
12 15 1 0 0 0 0
3 2 2 0 0 0 0
13 16 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
2 32 1 0 0 0 0
18 17 1 1 0 0 0
18 19 1 0 0 0 0
7 8 2 0 0 0 0
8 3 1 0 0 0 0
7 9 1 0 0 0 0
1 30 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
9 10 2 0 0 0 0
23 24 1 6 0 0 0
3 4 1 0 0 0 0
22 25 1 1 0 0 0
10 11 1 0 0 0 0
21 26 1 6 0 0 0
30 4 2 0 0 0 0
20 27 1 1 0 0 0
11 12 2 0 0 0 0
27 28 1 0 0 0 0
4 5 1 0 0 0 0
11 29 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
M CHG 1 8 1
M END
> <DATABASE_ID>
YMDB01665
> <DATABASE_NAME>
YMDB
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
> <INCHI_KEY>
XENHPQQLDPAYIJ-PEVLUNPASA-O
> <FORMULA>
C21H21O12
> <MOLECULAR_WEIGHT>
465.3842
> <EXACT_MASS>
465.103301136
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
43.79860266792074
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
0.10259999999999869
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.29353247768773
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609768744095
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156
> <JCHEM_POLAR_SURFACE_AREA>
213.67
> <JCHEM_REFRACTIVITY>
118.23839999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01665
> <GENERIC_NAME>
Delphinidin 3-O-glucoside
> <SYNONYMS>
Delphinidin 3-glucoside; Delphinidin 3-O-beta-D-glucoside; Mirtillin
$$$$