Mrv0541 02251201502D
32 34 0 0 1 0 999 V2000
5.4223 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0769 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 -2.4373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3740 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 -2.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -2.6088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7601 -3.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 -1.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3440 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -1.2111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1659 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -3.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 -3.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 -1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 -0.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
2 5 2 0 0 0 0
5 6 1 4 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
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
12 16 1 0 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
17 26 1 0 0 0 0
26 27 1 6 0 0 0
17 28 1 1 0 0 0
19 29 1 6 0 0 0
22 30 1 1 0 0 0
24 31 1 6 0 0 0
26 32 1 1 0 0 0
M END
> <DATABASE_ID>
FDB028848
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(CO)O[C@@]([H])(N2C=NC3=C2N=CN=C3NCC=C(C)CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m0/s1
> <INCHI_KEY>
VYRAJOITMBSQSE-SXBWXJKFSA-N
> <FORMULA>
C16H23N5O6
> <MOLECULAR_WEIGHT>
381.3837
> <EXACT_MASS>
381.164833493
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
38.14178589409423
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.71
> <JCHEM_LOGP>
-2.3391197993333335
> <ALOGPS_LOGS>
-1.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.267143683351048
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357289457511548
> <JCHEM_PKA_STRONGEST_BASIC>
4.845278644206053
> <JCHEM_POLAR_SURFACE_AREA>
166.01000000000002
> <JCHEM_REFRACTIVITY>
95.54440000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]purin-9-yl}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028848
> <GENERIC_NAME>
cis-Zeatin-9-N-glucoside
$$$$