Mrv1652305142122382D
73 73 0 0 0 0 999 V2000
-28.0421 9.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-30.5171 9.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3796 12.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2046 12.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9671 13.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6171 12.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1421 13.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.4421 12.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7296 14.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.8546 11.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9046 14.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.6796 11.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4921 15.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.0921 10.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6671 15.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.9171 10.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2546 15.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.3296 10.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4296 15.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.1546 10.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0171 16.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.5671 9.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 16.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.3921 9.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7796 17.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0671 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-26.8046 8.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4796 18.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 17.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2421 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-27.6296 8.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-30.1046 8.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 18.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5421 17.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-30.5171 7.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-30.1046 7.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-29.2796 7.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-28.8671 7.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8296 20.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 17.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 18.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-31.3421 7.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-30.5171 6.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-28.8671 6.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5421 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 20.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-28.0421 7.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-29.2796 8.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.9671 12.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6171 13.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3796 14.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2046 11.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7296 12.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8546 12.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1421 15.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.4421 10.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4921 13.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.0921 12.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9046 15.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.6796 10.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2546 14.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-24.3296 11.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6671 16.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.9171 9.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0171 15.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.5671 10.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4296 17.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.1546 8.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7796 15.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-26.8046 10.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 17.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5421 16.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
12 10 2 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 2 0 0 0 0
24 22 2 0 0 0 0
25 23 1 0 0 0 0
27 24 1 0 0 0 0
28 26 1 0 0 0 0
29 25 2 0 0 0 0
30 26 1 0 0 0 0
31 1 1 0 0 0 0
31 27 1 0 0 0 0
32 2 1 0 0 0 0
33 28 1 0 0 0 0
34 29 1 0 0 0 0
35 32 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 33 1 0 0 0 0
39 37 1 0 0 0 0
40 30 1 0 0 0 0
41 33 1 4 0 0 0
41 34 2 0 0 0 0
42 34 1 0 0 0 0
43 35 1 0 0 0 0
44 36 1 0 0 0 0
45 37 1 0 0 0 0
46 38 2 0 0 0 0
47 38 1 0 0 0 0
48 31 1 0 0 0 0
48 39 1 0 0 0 0
49 32 1 0 0 0 0
49 39 1 0 0 0 0
50 3 1 0 0 0 0
51 4 1 0 0 0 0
52 5 1 0 0 0 0
53 6 1 0 0 0 0
54 7 1 0 0 0 0
55 8 1 0 0 0 0
56 9 1 0 0 0 0
57 10 1 0 0 0 0
58 11 1 0 0 0 0
59 12 1 0 0 0 0
60 13 1 0 0 0 0
61 14 1 0 0 0 0
62 15 1 0 0 0 0
63 16 1 0 0 0 0
64 17 1 0 0 0 0
65 18 1 0 0 0 0
66 19 1 0 0 0 0
67 20 1 0 0 0 0
68 21 1 0 0 0 0
69 22 1 0 0 0 0
70 23 1 0 0 0 0
71 24 1 0 0 0 0
72 25 1 0 0 0 0
73 29 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0002128
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC(C)OC1OC(C)C(O)C(O)C1O)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=NC(CCCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H52N2O8/c1-31(48-39-37(45)36(44)35(43)32(2)49-39)27-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-34(42)41-33(38(46)47)28-26-30-40/h3-25,29,31-33,35-37,39,43-45H,26-28,30,40H2,1-2H3,(H,41,42)(H,46,47)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+,29-25+
> <INCHI_KEY>
PPFISAQUKQQDHW-TYXFIOLASA-N
> <FORMULA>
C39H52N2O8
> <MOLECULAR_WEIGHT>
676.851
> <EXACT_MASS>
676.372366642
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
101
> <JCHEM_AVERAGE_POLARIZABILITY>
80.82862783783624
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-amino-2-{[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-1-hydroxy-27-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaen-1-ylidene]amino}pentanoic acid
> <ALOGPS_LOGP>
2.95
> <JCHEM_LOGP>
2.822898863255368
> <ALOGPS_LOGS>
-5.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
6.527415743331555
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.904613553097053
> <JCHEM_PKA_STRONGEST_BASIC>
10.20118040830885
> <JCHEM_POLAR_SURFACE_AREA>
175.05999999999997
> <JCHEM_REFRACTIVITY>
208.8179000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-{[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-1-hydroxy-27-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaen-1-ylidene]amino}pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$