Mrv2104 10012300042D
24 25 0 0 0 0 999 V2000
9.0787 -10.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3616 -11.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7900 -11.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3557 -11.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7841 -11.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0668 -12.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6384 -12.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0609 -13.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4955 -12.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5015 -10.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2129 -11.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5074 -9.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6790 -6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6733 -7.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 -7.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3786 -8.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6614 -8.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 -8.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 -8.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9559 -7.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6611 -9.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8362 -9.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4833 -9.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6552 -10.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 6 1 0 0 0 0
4 7 1 0 0 0 0
6 8 1 0 0 0 0
5 9 1 0 0 0 0
3 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
2 24 1 0 0 0 0
M END
> <DATABASE_ID>
PHUB003072
> <DATABASE_NAME>
phytohub
> <SMILES>
CC1CCC(C(O)C1)C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C16H28O8/c1-7-4-5-8(9(17)6-7)16(2,3)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h7-13,15,17-20H,4-6H2,1-3H3,(H,21,22)
> <INCHI_KEY>
LKKZCDLWUNZIIV-UHFFFAOYNA-N
> <FORMULA>
C16H28O8
> <MOLECULAR_WEIGHT>
348.392
> <EXACT_MASS>
348.178417862
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995481507706462
> <JCHEM_AVERAGE_POLARIZABILITY>
35.87889303624951
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
-0.21584591866666808
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NEUTRAL_CHARGE>
-1
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.226176187557826
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6615990546447055
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8632278382268357
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
81.4633
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$