Mrv1533007131513492D
26 26 0 0 1 0 999 V2000
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
5 2 1 0 0 0 0
5 4 1 0 0 0 0
6 3 1 1 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 4 1 0 0 0 0
11 9 1 0 0 0 0
12 2 1 0 0 0 0
13 3 1 0 0 0 0
14 5 1 0 0 0 0
7 15 1 6 0 0 0
8 16 1 6 0 0 0
9 17 1 6 0 0 0
18 10 2 0 0 0 0
19 6 1 0 0 0 0
19 11 1 0 0 0 0
20 10 1 0 0 0 0
11 20 1 1 0 0 0
21 5 1 0 0 0 0
6 22 1 6 0 0 0
7 23 1 1 0 0 0
8 24 1 6 0 0 0
9 25 1 1 0 0 0
11 26 1 6 0 0 0
M END
> <DATABASE_ID>
FDB007932
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(O)(CO)C(=C)C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1
> <INCHI_KEY>
KVRQQFBSAHPTAB-FUYPYFFWSA-N
> <FORMULA>
C11H18O9
> <MOLECULAR_WEIGHT>
294.256
> <EXACT_MASS>
294.09508216
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.88101586762454
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4-dihydroxy-2-methylidenebutanoate
> <ALOGPS_LOGP>
-2.14
> <JCHEM_LOGP>
-3.0173430766666662
> <ALOGPS_LOGS>
-0.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.049247414076277
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176067185178194
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9670825220016273
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
61.8169
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tuliposide B
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007932
> <GENERIC_NAME>
Tuliposide B
$$$$