Mrv0541 10101207512D
48 48 0 0 1 0 999 V2000
6.4302 1.2375 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
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 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
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 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
-0.0000 1.6500 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
-1.4289 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 1 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
-4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.0000 0.0000 C 0 0 2 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
-5.0013 1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.8263 1.2375 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
-2.1434 0.4125 0.0000 O 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
-1.4289 -0.8250 0.0000 O 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 0.0000 0.0000 C 0 0 1 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 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 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 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
-2.8579 2.4750 0.0000 O 0 5 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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
16 15 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
16 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
18 29 1 6 0 0 0
17 30 1 1 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
34 46 1 1 0 0 0
14 47 1 4 0 0 0
12 48 1 6 0 0 0
M CHG 2 27 -1 47 -1
M END
> <DATABASE_ID>
MMDBc0054181
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1
> <INCHI_KEY>
HEHQDWUWJVPREQ-XQJZMFRCSA-L
> <FORMULA>
C34H64NO12P
> <MOLECULAR_WEIGHT>
709.8452
> <EXACT_MASS>
709.416613029
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
79.76185173732505
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonatooxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
5.829615668640686
> <ALOGPS_LOGS>
-4.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.0230180338613355
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8312749302199647
> <JCHEM_PKA_STRONGEST_BASIC>
1.6022329865589593
> <JCHEM_POLAR_SURFACE_AREA>
221.45999999999998
> <JCHEM_REFRACTIVITY>
190.50619999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonatooxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$