Mrv1533007131513492D
24 24 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
2.8579 4.9500 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
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
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
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
3 2 1 0 0 0 0
5 1 2 0 0 0 0
5 2 1 0 0 0 0
6 4 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 5 1 0 0 0 0
11 9 1 0 0 0 0
12 3 1 0 0 0 0
13 4 1 0 0 0 0
7 14 1 6 0 0 0
8 15 1 6 0 0 0
9 16 1 6 0 0 0
17 10 2 0 0 0 0
18 6 1 0 0 0 0
18 11 1 0 0 0 0
19 10 1 0 0 0 0
11 19 1 1 0 0 0
6 20 1 6 0 0 0
7 21 1 1 0 0 0
8 22 1 6 0 0 0
9 23 1 1 0 0 0
11 24 1 6 0 0 0
M END
> <DATABASE_ID>
FDB007931
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
> <INCHI_KEY>
SQRUWMQAWMLKPR-DZEUPHNYSA-N
> <FORMULA>
C11H18O8
> <MOLECULAR_WEIGHT>
278.257
> <EXACT_MASS>
278.10016754
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.013677585778794
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-2-methylidenebutanoate
> <ALOGPS_LOGP>
-1.63
> <JCHEM_LOGP>
-2.098346929666667
> <ALOGPS_LOGS>
-0.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.193687275431916
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195639264965266
> <JCHEM_PKA_STRONGEST_BASIC>
-2.400838974573687
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
60.6094
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.09e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tuliposide A
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007931
> <GENERIC_NAME>
Tuliposide A
$$$$