Mrv0541 02241223212D
33 35 0 0 1 0 999 V2000
-1.3843 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3843 -2.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 -1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 -1.4695 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.6170 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 0.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 1.0055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3843 1.4180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3843 2.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6698 2.6555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0447 2.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0447 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 3.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 3.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 2.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3843 -3.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8132 -2.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8563 0.0000 0.0000 Cl 0 5 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
1 6 1 0 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
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 2 0 0 0 0
7 16 1 0 0 0 0
13 17 1 0 0 0 0
11 18 1 0 0 0 0
8 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 1 0 0 0
26 27 1 0 0 0 0
23 28 1 6 0 0 0
22 29 1 1 0 0 0
21 30 1 6 0 0 0
4 31 1 0 0 0 0
3 32 1 0 0 0 0
M CHG 2 16 1 33 -1
M END
> <DATABASE_ID>
YMDB01660
> <DATABASE_NAME>
YMDB
> <SMILES>
[Cl-].OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1
> <INCHI_KEY>
YTMNONATNXDQJF-UBNZBFALSA-N
> <FORMULA>
C21H21ClO11
> <MOLECULAR_WEIGHT>
484.838
> <EXACT_MASS>
484.077239221
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
43.071780461948734
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium chloride
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
0.38699999999999934
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.457961070975373
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262
> <JCHEM_POLAR_SURFACE_AREA>
193.44
> <JCHEM_REFRACTIVITY>
116.25749999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cyanidin 3-glucoside chloride
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01660
> <GENERIC_NAME>
Cyanidin 3-O-glucoside
> <SYNONYMS>
Chrysanthemin; Cyanidin 3-O-beta-D-glucoside; Cyanidin 3-O-glucoside
$$$$