Mrv1652305142121492D
53 54 0 0 1 0 999 V2000
-9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 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
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 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
-2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 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
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 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
-2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
13 12 2 0 0 0 0
20 2 1 0 0 0 0
20 11 1 0 0 0 0
20 14 1 0 0 0 0
21 3 1 0 0 0 0
21 12 1 0 0 0 0
21 15 2 0 0 0 0
22 4 1 0 0 0 0
22 14 1 0 0 0 0
22 16 2 0 0 0 0
23 5 1 0 0 0 0
23 15 1 0 0 0 0
23 16 1 0 0 0 0
24 6 1 0 0 0 0
25 17 1 0 0 0 0
25 19 1 6 0 0 0
26 13 1 0 0 0 0
26 24 1 0 0 0 0
27 18 1 0 0 0 0
28 17 1 0 0 0 0
29 18 2 0 0 0 0
29 24 1 0 0 0 0
30 27 2 0 0 0 0
31 28 1 0 0 0 0
32 30 1 6 0 0 0
32 31 1 0 0 0 0
33 30 1 0 0 0 0
34 19 1 0 0 0 0
35 26 1 0 0 0 0
36 27 1 0 0 0 0
28 37 1 6 0 0 0
31 38 1 1 0 0 0
39 33 2 0 0 0 0
40 25 1 0 0 0 0
40 32 1 0 0 0 0
41 29 1 0 0 0 0
41 33 1 0 0 0 0
42 12 1 0 0 0 0
43 13 1 0 0 0 0
44 15 1 0 0 0 0
45 16 1 0 0 0 0
46 20 1 0 0 0 0
47 23 1 0 0 0 0
48 24 1 0 0 0 0
25 49 1 1 0 0 0
50 26 1 0 0 0 0
28 51 1 1 0 0 0
31 52 1 6 0 0 0
32 53 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0001610
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])C([H])(O)C([H])(C)C1=CC(O)=C(C(=O)O1)[C@]1([H])O[C@]([H])(CO)C[C@]([H])(O)[C@@]1([H])O)\C(\C)=C(/[H])C([H])(C)C(\[H])=C(\C)CC([H])(C)CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C33H52O8/c1-7-8-9-10-11-20(2)14-22(4)16-23(5)15-21(3)12-13-26(35)24(6)29-18-27(36)30(33(39)41-29)32-31(38)28(37)17-25(19-34)40-32/h12-13,15-16,18,20,23-26,28,31-32,34-38H,7-11,14,17,19H2,1-6H3/b13-12+,21-15+,22-16-/t20?,23?,24?,25-,26?,28-,31+,32-/m0/s1
> <INCHI_KEY>
LLMOSORHDJFKHF-HRUAZXPYSA-N
> <FORMULA>
C33H52O8
> <MOLECULAR_WEIGHT>
576.771
> <EXACT_MASS>
576.366218634
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
65.92519445235496
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]-2H-pyran-2-one
> <ALOGPS_LOGP>
4.73
> <JCHEM_LOGP>
4.705951147999999
> <ALOGPS_LOGS>
-4.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.120726021266599
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.078284147577186
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9427168261757632
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
165.58230000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
> <JCHEM_VEBER_RULE>
0
$$$$