Mrv0541 02241212232D
43 47 0 0 0 0 999 V2000
-4.4196 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8486 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 -2.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -2.7622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3537 -2.7622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0588 -2.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3537 -1.3332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1787 -1.3332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5912 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 -3.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 -3.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 -4.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3221 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3221 -5.4286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6077 -5.8411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8932 -5.4286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8932 -4.6036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1787 -4.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -5.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 -6.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 -5.8411 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
5 6 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 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
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
2 17 1 0 0 0 0
4 18 1 0 0 0 0
8 19 2 0 0 0 0
9 29 1 0 0 0 0
12 20 1 0 0 0 0
20 21 1 0 0 0 0
16 22 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 1 0 0 0
26 25 1 0 0 0 0
25 32 1 6 0 0 0
26 27 1 0 0 0 0
26 33 1 1 0 0 0
27 28 1 0 0 0 0
27 30 1 6 0 0 0
28 29 1 1 0 0 0
31 40 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
38 41 1 6 0 0 0
37 42 1 6 0 0 0
36 43 1 1 0 0 0
M END
> <DATABASE_ID>
FDB001549
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16+,18+,19+,21-,22+,23+,26-,27-/m0/s1
> <INCHI_KEY>
HIRWMGZVIYIRJM-ROVRKGIZSA-N
> <FORMULA>
C27H30O16
> <MOLECULAR_WEIGHT>
610.5175
> <EXACT_MASS>
610.153384912
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
57.67795802126418
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.16
> <JCHEM_LOGP>
-1.1394419436666652
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.762787243827194
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132197022758
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686042866199
> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992
> <JCHEM_REFRACTIVITY>
140.20860000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.93e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001549
> <GENERIC_NAME>
Isorhamnetin 3-vicianoside
$$$$