Mrv1652305152110062D
46 47 0 0 1 0 999 V2000
2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 1.7605 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 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 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
-1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 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
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 2.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5888 2.1730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3033 3.4105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3033 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 3.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 4.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 3.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
16 1 1 0 0 0 0
16 12 1 0 0 0 0
16 13 2 0 0 0 0
17 2 1 6 0 0 0
18 3 1 0 0 0 0
18 17 1 0 0 0 0
19 14 1 1 0 0 0
19 15 1 0 0 0 0
20 12 1 1 0 0 0
21 14 1 6 0 0 0
22 10 1 0 0 0 0
23 13 1 0 0 0 0
24 19 1 0 0 0 0
25 20 1 0 0 0 0
25 24 1 0 0 0 0
26 17 1 1 0 0 0
26 21 1 0 0 0 0
18 27 1 1 0 0 0
28 22 2 0 0 0 0
29 22 1 0 0 0 0
30 23 2 0 0 0 0
24 31 1 1 0 0 0
25 32 1 6 0 0 0
33 11 1 0 0 0 0
33 23 1 0 0 0 0
34 15 1 0 0 0 0
34 20 1 0 0 0 0
35 21 1 0 0 0 0
35 26 1 0 0 0 0
36 4 1 0 0 0 0
37 6 1 0 0 0 0
38 13 1 0 0 0 0
17 39 1 1 0 0 0
18 40 1 6 0 0 0
19 41 1 6 0 0 0
20 42 1 6 0 0 0
21 43 1 1 0 0 0
24 44 1 1 0 0 0
25 45 1 1 0 0 0
26 46 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0017800
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCOC(=O)C(\[H])=C(/C)C[C@]1([H])OC[C@]([H])(C[C@]2([H])O[C@@]2([H])[C@@]([H])(C)[C@]([H])(C)O)[C@@]([H])(O)[C@@]1([H])O)=C(\[H])CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/b6-4+,16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
> <INCHI_KEY>
RJGJFSVDQPCELW-VCXQKUNESA-N
> <FORMULA>
C26H42O9
> <MOLECULAR_WEIGHT>
498.613
> <EXACT_MASS>
498.282882932
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
54.53451245589885
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4E)-9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}non-4-enoic acid
> <ALOGPS_LOGP>
2.55
> <JCHEM_LOGP>
2.089404018999999
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.104769927633853
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.762415996553696
> <JCHEM_PKA_STRONGEST_BASIC>
-2.71476683945935
> <JCHEM_POLAR_SURFACE_AREA>
146.05
> <JCHEM_REFRACTIVITY>
130.51069999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.16e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}non-4-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$