Mrv1652309122214472D
24 24 0 0 1 0 999 V2000
0.7932 -3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 -2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -3.6671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8734 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -5.6939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8734 -6.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 -7.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -7.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 -6.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -6.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 -5.5380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5231 -4.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -3.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4936 -2.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 -3.3552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8439 -4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 -2.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 -2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 -3.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
8 14 1 0 0 0 0
14 15 1 6 0 0 0
5 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
M END
> <DATABASE_ID>
NP0328910
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](OC(C)=O)[C@H](O)C[C@H](OC(C)=O)\C=C\[C@@H]1OC(=O)C=C[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-9(22-10(2)17)14(20)8-12(23-11(3)18)4-6-15-13(19)5-7-16(21)24-15/h4-7,9,12-15,19-20H,8H2,1-3H3/b6-4+/t9-,12+,13-,14+,15-/m0/s1
> <INCHI_KEY>
ZJUUDZGRQUKRFD-NWWSPDKNSA-N
> <FORMULA>
C16H22O8
> <MOLECULAR_WEIGHT>
342.344
> <EXACT_MASS>
342.131467668
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
33.63008012493488
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1E,3S,5R,6S)-6-(acetyloxy)-5-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]hept-1-en-3-yl acetate
> <JCHEM_LOGP>
-0.09872292166666641
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.232450801066879
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.53750592713942
> <JCHEM_PKA_STRONGEST_BASIC>
-3.197086371215943
> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001
> <JCHEM_REFRACTIVITY>
83.0032
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1E,3S,5R,6S)-6-(acetyloxy)-5-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$