Mrv0541 02241207532D
43 47 0 0 0 0 999 V2000
1.0719 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3567 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3567 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3567 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -1.4437 0.0000 C 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
2.5005 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 12 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 38 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 41 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016484
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2
> <INCHI_KEY>
XFFQVRFGLSBFON-UHFFFAOYSA-N
> <FORMULA>
C27H30O16
> <MOLECULAR_WEIGHT>
610.5175
> <EXACT_MASS>
610.153384912
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
57.71723393008142
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.69
> <JCHEM_LOGP>
-2.1093380676666666
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.73800802171757
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102010465303405
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923
> <JCHEM_POLAR_SURFACE_AREA>
265.52
> <JCHEM_REFRACTIVITY>
139.439
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.81e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016484
> <GENERIC_NAME>
Astragalin 7-glucoside
$$$$