Mrv0541 02241221462D
41 45 0 0 1 0 999 V2000
13.3741 -8.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3741 -9.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1163 -8.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6596 -8.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1163 -9.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6596 -9.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8310 -8.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9449 -8.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8310 -9.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1163 -10.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9449 -9.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6596 -10.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5456 -8.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2577 -8.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5456 -7.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2602 -8.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2602 -7.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9749 -8.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9749 -7.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6895 -7.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6620 -8.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8010 -9.9237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8010 -10.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5156 -11.1606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2302 -10.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2302 -9.9237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5156 -9.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5156 -11.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0863 -9.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1276 -11.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3717 -9.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1479 -12.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1479 -13.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8624 -13.6356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5769 -13.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5769 -12.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8624 -11.9856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8624 -11.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2914 -11.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2914 -13.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8624 -14.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
7 9 2 0 0 0 0
8 11 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
1 2 2 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 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 11 1 1 0 0 0
24 28 1 1 0 0 0
22 29 1 1 0 0 0
25 38 1 6 0 0 0
23 30 1 6 0 0 0
29 31 1 0 0 0 0
32 33 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
32 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
M END
> <DATABASE_ID>
FDB001697
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1
> <INCHI_KEY>
FGYOJUYXCCFUMF-XAYOXWHSSA-N
> <FORMULA>
C26H28O15
> <MOLECULAR_WEIGHT>
580.4915
> <EXACT_MASS>
580.142820226
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
55.57171534762519
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.33
> <JCHEM_LOGP>
-1.4946977966666672
> <ALOGPS_LOGS>
-2.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.489440375734155
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196496246150155
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450256055606776
> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996
> <JCHEM_REFRACTIVITY>
134.46389999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001697
> <GENERIC_NAME>
Isoorientin 2''-arabinoside
$$$$