Mrv0541 05061312422D
39 42 0 0 0 0 999 V2000
2.2838 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 -0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5430 -2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -9.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 -9.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -9.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -10.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -10.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 -5.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 -3.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 -9.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 -11.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 -11.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 -3.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 -10.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 -7.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -8.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -5.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
10 3 1 0 0 0 0
11 4 2 0 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
15 6 1 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
21 12 1 0 0 0 0
21 20 1 0 0 0 0
22 18 1 0 0 0 0
23 20 1 0 0 0 0
24 19 1 0 0 0 0
25 11 1 0 0 0 0
26 12 1 0 0 0 0
27 15 2 0 0 0 0
28 16 1 0 0 0 0
29 17 1 0 0 0 0
30 18 1 0 0 0 0
31 19 1 0 0 0 0
32 20 1 0 0 0 0
33 22 1 0 0 0 0
34 8 1 0 0 0 0
34 15 1 0 0 0 0
35 9 1 0 0 0 0
35 22 1 0 0 0 0
36 7 1 0 0 0 0
36 23 1 0 0 0 0
37 14 1 0 0 0 0
37 23 1 0 0 0 0
38 13 1 0 0 0 0
38 24 1 0 0 0 0
39 21 1 0 0 0 0
39 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021458
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C24H32O15/c25-11-4-1-10(2-5-11)3-6-15(27)34-8-13-17(29)19(31)24(38-13)39-21-12(26)7-36-23(20(21)32)37-14-9-35-22(33)18(30)16(14)28/h1-6,12-14,16-26,28-33H,7-9H2/b6-3+
> <INCHI_KEY>
UCYLGUASAJXASI-ZZXKWVIFSA-N
> <FORMULA>
C24H32O15
> <MOLECULAR_WEIGHT>
560.5019
> <EXACT_MASS>
560.174120354
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
53.94329345983891
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[5-({3,5-dihydroxy-2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxan-4-yl}oxy)-3,4-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
-1.24
> <JCHEM_LOGP>
-1.8528802870000005
> <ALOGPS_LOGS>
-1.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.23727606382173
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.392316645061056
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5334489386470533
> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999994
> <JCHEM_REFRACTIVITY>
124.41109999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-({3,5-dihydroxy-2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxan-4-yl}oxy)-3,4-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021458
> <GENERIC_NAME>
5''-(4-Hydroxy-(E)-cinnamoyl) alpha-L-arabinofuranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-D-xylopyranoside
$$$$