Mrv1652310081920212D
32 34 0 0 1 0 999 V2000
4.1801 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 5.7134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1067 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 4.4759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 5.7134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7920 1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 6.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 6.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 3.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 6.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 4.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6297 4.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 5.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 4.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 6.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 5.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 5.3009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 5 1 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
8 7 1 0 0 0 0
9 3 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
10 7 1 0 0 0 0
11 6 1 0 0 0 0
13 12 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
15 16 1 1 0 0 0
17 14 1 0 0 0 0
18 11 2 0 0 0 0
12 19 1 6 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 16 2 0 0 0 0
23 16 1 0 0 0 0
24 10 1 0 0 0 0
24 11 1 0 0 0 0
25 9 1 0 0 0 0
17 25 1 6 0 0 0
26 15 1 0 0 0 0
26 17 1 0 0 0 0
27 10 1 0 0 0 0
12 28 1 1 0 0 0
29 13 1 0 0 0 0
30 14 1 0 0 0 0
15 31 1 1 0 0 0
17 32 1 1 0 0 0
M END
> <DATABASE_ID>
NP0341787
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1
> <INCHI_KEY>
FTDMUGVYLIJMHW-JLBGVFTDSA-N
> <FORMULA>
C17H20O9
> <MOLECULAR_WEIGHT>
368.338
> <EXACT_MASS>
368.110732224
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
35.28014175242677
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.29
> <JCHEM_LOGP>
-0.028906179000000302
> <ALOGPS_LOGS>
-1.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.216821421373702
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250457086964041
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377052
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
83.3386
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$