Mrv0541 02271201342D
33 36 0 0 1 0 999 V2000
15.4764 -10.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4729 -11.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7660 -10.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1904 -10.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1834 -11.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7660 -11.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0486 -10.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9044 -10.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9009 -11.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1800 -12.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0486 -11.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7660 -12.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3034 -10.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6113 -11.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3311 -11.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4647 -9.7671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3254 -11.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6044 -12.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3311 -12.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4508 -8.9457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7542 -10.1934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0392 -11.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3184 -13.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7264 -8.5471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0367 -9.7948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7715 -11.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0358 -12.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0610 -8.9699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7091 -7.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3298 -10.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7497 -13.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2985 -8.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4196 -7.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
4 8 1 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
9 14 1 0 0 0 0
11 15 1 0 0 0 0
16 13 1 1 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 6 0 0 0
22 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 1 0 0 0
25 30 1 1 0 0 0
27 31 1 0 0 0 0
28 32 1 6 0 0 0
29 33 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
23 27 2 0 0 0 0
25 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029979
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1
> <INCHI_KEY>
CNOURESJATUGPN-UDEBZQQRSA-N
> <FORMULA>
C22H22O11
> <MOLECULAR_WEIGHT>
462.4035
> <EXACT_MASS>
462.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
45.19686282805502
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.62
> <JCHEM_LOGP>
0.6511330306666674
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.317276944444936
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.70364160243674
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981798
> <JCHEM_POLAR_SURFACE_AREA>
175.37
> <JCHEM_REFRACTIVITY>
110.29050000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tectoridin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029979
> <GENERIC_NAME>
Tectoridin
$$$$