Mrv1652305152100142D
68 68 0 0 1 0 999 V2000
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 3.7125 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
-8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 3.7125 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
-7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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
-6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 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
-5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 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
2.8579 3.3000 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
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 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
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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
2.1434 -0.4125 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
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 O 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
-2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 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
0.7145 0.4125 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
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 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
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
26 23 1 0 0 0 0
27 25 1 0 0 0 0
28 24 1 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 29 2 0 0 0 0
33 28 2 0 0 0 0
36 3 1 0 0 0 0
36 30 1 0 0 0 0
36 31 2 0 0 0 0
37 35 1 0 0 0 0
38 32 1 0 0 0 0
38 37 1 0 0 0 0
39 33 1 0 0 0 0
40 34 1 1 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 39 1 0 0 0 0
45 43 1 0 0 0 0
46 37 1 4 0 0 0
46 44 2 0 0 0 0
47 34 1 0 0 0 0
38 48 1 1 0 0 0
39 49 1 1 0 0 0
41 50 1 6 0 0 0
42 51 1 6 0 0 0
43 52 1 6 0 0 0
53 44 1 0 0 0 0
54 35 1 0 0 0 0
45 54 1 1 0 0 0
55 40 1 0 0 0 0
55 45 1 0 0 0 0
56 28 1 0 0 0 0
57 29 1 0 0 0 0
58 31 1 0 0 0 0
59 32 1 0 0 0 0
60 33 1 0 0 0 0
61 37 1 0 0 0 0
38 62 1 6 0 0 0
39 63 1 1 0 0 0
40 64 1 6 0 0 0
41 65 1 1 0 0 0
42 66 1 6 0 0 0
43 67 1 1 0 0 0
45 68 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004097
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)C(O)=NC([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CC\C([H])=C(/C)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H83NO9/c1-4-6-8-10-12-14-16-18-20-22-24-28-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-25-27-31-36(3)30-26-23-21-19-17-15-13-11-9-7-5-2/h28-29,31-33,37-43,45,47-52H,4-27,30,34-35H2,1-3H3,(H,46,53)/b32-29+,33-28+,36-31+/t37?,38-,39-,40-,41-,42+,43-,45-/m1/s1
> <INCHI_KEY>
FLCIOTVHCJKHJR-LWZWQNNYSA-N
> <FORMULA>
C45H83NO9
> <MOLECULAR_WEIGHT>
782.157
> <EXACT_MASS>
781.606783257
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
97.69742100379383
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3E)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8-dien-2-yl]hexadec-3-enimidic acid
> <ALOGPS_LOGP>
7.80
> <JCHEM_LOGP>
10.49675778266667
> <ALOGPS_LOGS>
-5.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.19989163817087
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.70226240386384
> <JCHEM_PKA_STRONGEST_BASIC>
1.5585268417348062
> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998
> <JCHEM_REFRACTIVITY>
224.96810000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosa-4,8-dien-2-yl]hexadec-3-enimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$