Mrv2104 05262317382D
43 47 0 0 0 0 999 V2000
-5.5693 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1403 0.2225 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.1403 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 1.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9981 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 2.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -2.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -3.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7114 -3.9025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9970 -3.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9970 -2.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7114 -2.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7114 -1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -2.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -3.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 -3.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9983 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7127 -2.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7127 -3.4901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9983 -3.9026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2838 -3.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2838 -2.6651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5693 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -3.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9983 -4.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4272 -3.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4272 -2.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1417 -2.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 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
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
4 38 1 0 0 0 0
16 17 1 0 0 0 0
2 18 1 0 0 0 0
9 26 1 0 0 0 0
12 19 1 0 0 0 0
20 21 1 0 0 0 0
20 25 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
25 26 1 1 0 0 0
24 27 1 6 0 0 0
23 28 1 1 0 0 0
22 29 1 1 0 0 0
21 30 1 1 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 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 1 0 0 0
36 39 1 6 0 0 0
35 40 1 1 0 0 0
34 41 1 1 0 0 0
33 42 1 1 0 0 0
42 43 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0338368
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19+,20+,21+,22+,23-,24-,26-,27-/s2
> <INCHI_KEY>
RDFLLVCQYHQOBU-UXIZTEKZNA-O
> <FORMULA>
C27H31O16
> <MOLECULAR_WEIGHT>
611.528
> <EXACT_MASS>
611.160661338
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
58.4587020489882
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium
> <JCHEM_LOGP>
-2.2763
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.9915186352882115
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648193800752229
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395411034516
> <JCHEM_POLAR_SURFACE_AREA>
272.59
> <JCHEM_REFRACTIVITY>
148.4019
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$