Mrv0541 02241209112D
53 58 0 0 0 0 999 V2000
-1.4285 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -0.6188 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 19 1 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 10 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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 30 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 46 1 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
34 39 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 53 1 0 0 0 0
51 52 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019613
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3
> <INCHI_KEY>
VNLOLXSJMINBIS-UHFFFAOYSA-N
> <FORMULA>
C33H40O20
> <MOLECULAR_WEIGHT>
756.6587
> <EXACT_MASS>
756.21129372
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
72.65220301496385
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.58
> <JCHEM_LOGP>
-2.336031298999999
> <ALOGPS_LOGS>
-1.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.440141353760618
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433888434192199
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426
> <JCHEM_POLAR_SURFACE_AREA>
324.44
> <JCHEM_REFRACTIVITY>
170.57750000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019613
> <GENERIC_NAME>
Astragalin 2''-glucoside 6''-rhamnoside
$$$$