Mrv1652309272007372D
41 45 0 0 0 0 999 V2000
10001.4107 9999.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.976510003.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.9853 9999.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.561210002.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.1362 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4226 9999.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9994.9934 9998.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9994.9934 9997.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.8477 9997.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4226 9996.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.136210003.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.707010002.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.707010000.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.134810002.4729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9996.420310002.0604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9996.420310001.2353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.134810000.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9997.849310001.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.849310002.0604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10004.264810003.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.550410003.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.835810003.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.835810002.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.550310002.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.264810002.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.411610002.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.697110002.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.697110001.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.411610000.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.126110001.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.126110002.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4212 9998.7657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9995.7067 9998.3532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9995.7067 9997.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9996.4212 9997.1157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9997.1357 9997.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.1357 9998.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.986010002.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.271510002.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.271410001.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.985910000.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 20 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 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
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
39 4 1 0 0 0 0
41 3 1 0 0 0 0
20 2 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
32 37 1 0 0 0 0
36 37 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
19 4 1 6 0 0 0
17 5 1 6 0 0 0
16 13 1 1 0 0 0
15 12 1 6 0 0 0
14 11 1 1 0 0 0
32 6 1 6 0 0 0
33 7 1 1 0 0 0
34 8 1 1 0 0 0
35 10 1 6 0 0 0
36 9 1 1 0 0 0
1 29 2 0 0 0 0
31 23 1 0 0 0 0
27 38 2 0 0 0 0
41 28 2 0 0 0 0
M END
> <DATABASE_ID>
FDB004204
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
> <INCHI_KEY>
FKIYLTVJPDLUDL-SLNHTJRHSA-N
> <FORMULA>
C27H30O14
> <MOLECULAR_WEIGHT>
578.5187
> <EXACT_MASS>
578.163555668
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
55.51364417080317
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.00
> <JCHEM_LOGP>
-0.28530463866666605
> <ALOGPS_LOGS>
-2.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.741203795557219
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.297634775502368
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606
> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995
> <JCHEM_REFRACTIVITY>
135.92789999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004204
> <GENERIC_NAME>
Apigenin 8-C-rhamnosyl-glucoside
$$$$