Mrv0541 02241216192D
45 49 0 0 0 0 999 V2000
0.3581 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 2.2688 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
3 23 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 38 2 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
35 41 1 0 0 0 0
36 37 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
42 45 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016493
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3
> <INCHI_KEY>
KXOPSQZLBRPJGX-UHFFFAOYSA-N
> <FORMULA>
C29H32O16
> <MOLECULAR_WEIGHT>
636.5548
> <EXACT_MASS>
636.169034976
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
60.166607022682804
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
> <ALOGPS_LOGP>
0.72
> <JCHEM_LOGP>
-0.12407024299999941
> <ALOGPS_LOGS>
-2.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.440142392029383
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889721696988
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850437875526
> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996
> <JCHEM_REFRACTIVITY>
147.3157
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016493
> <GENERIC_NAME>
Multiflorin A
$$$$