Mrv0541 05061306462D
36 39 0 0 0 0 999 V2000
4.7812 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 8.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 8.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 8.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 8.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 7.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 6.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 9.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 9.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 8.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 6.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 6.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 7.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
9 1 1 0 0 0 0
9 2 2 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
13 11 1 0 0 0 0
14 10 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 3 1 0 0 0 0
22 18 1 0 0 0 0
23 7 2 0 0 0 0
23 18 1 0 0 0 0
24 7 1 0 0 0 0
24 19 2 0 0 0 0
25 8 2 0 0 0 0
25 12 1 0 0 0 0
26 8 1 0 0 0 0
26 19 1 0 0 0 0
26 20 1 0 0 0 0
27 4 1 0 0 0 0
28 5 1 0 0 0 0
29 13 1 0 0 0 0
30 14 1 0 0 0 0
31 15 1 0 0 0 0
32 16 1 0 0 0 0
33 17 1 0 0 0 0
34 6 1 0 0 0 0
34 21 1 0 0 0 0
35 10 1 0 0 0 0
35 20 1 0 0 0 0
36 11 1 0 0 0 0
36 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010861
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(COC1OC(CO)C(O)C(O)C1O)=C/CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+
> <INCHI_KEY>
MVMBTNNVZQRZQT-XNWCZRBMSA-N
> <FORMULA>
C21H31N5O10
> <MOLECULAR_WEIGHT>
513.4983
> <EXACT_MASS>
513.207092237
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
51.833150501653805
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.33
> <JCHEM_LOGP>
-3.4796205029999996
> <ALOGPS_LOGS>
-1.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.576777817657046
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01672852296644
> <JCHEM_PKA_STRONGEST_BASIC>
4.845278623794467
> <JCHEM_POLAR_SURFACE_AREA>
224.92999999999995
> <JCHEM_REFRACTIVITY>
121.99519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010861
> <GENERIC_NAME>
(E)-Ribosylzeatin glucoside
$$$$