Mrv1652305221920532D
62 63 0 0 1 0 999 V2000
-3.5724 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 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
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.8375 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
-3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.8375 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
7.8592 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 1 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
7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 7.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 7.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 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
3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 P 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
8.5737 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 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
6 5 1 4 0 0 0
7 5 1 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 8 2 0 0 0 0
15 3 1 0 0 0 0
15 6 2 0 0 0 0
15 9 1 0 0 0 0
16 4 1 0 0 0 0
16 7 1 0 0 0 0
16 10 1 0 0 0 0
17 12 1 6 0 0 0
18 13 1 1 0 0 0
21 17 1 0 0 0 0
22 19 1 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
24 18 1 0 0 0 0
24 23 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
19 29 1 1 0 0 0
29 27 1 0 0 0 0
20 30 1 6 0 0 0
30 28 1 0 0 0 0
31 12 1 0 0 0 0
32 13 1 0 0 0 0
21 33 1 1 0 0 0
22 34 1 1 0 0 0
23 35 1 1 0 0 0
36 27 2 0 0 0 0
37 27 1 0 0 0 0
38 28 2 0 0 0 0
39 28 1 0 0 0 0
44 11 1 0 0 0 0
45 17 1 0 0 0 0
45 25 1 0 0 0 0
46 18 1 0 0 0 0
46 26 1 0 0 0 0
24 47 1 1 0 0 0
25 47 1 6 0 0 0
26 48 1 1 0 0 0
50 40 1 0 0 0 0
50 41 2 0 0 0 0
50 44 1 0 0 0 0
50 49 1 0 0 0 0
51 42 1 0 0 0 0
51 43 2 0 0 0 0
51 48 1 0 0 0 0
51 49 1 0 0 0 0
52 16 1 0 0 0 0
17 53 1 1 0 0 0
18 54 1 6 0 0 0
19 55 1 6 0 0 0
20 56 1 1 0 0 0
21 57 1 6 0 0 0
22 58 1 1 0 0 0
23 59 1 6 0 0 0
24 60 1 1 0 0 0
25 61 1 1 0 0 0
26 62 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022482
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(C)(CCOP(O)(=O)OP(O)(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])NC(O)=O)[C@]([H])(O)[C@@]1([H])NC(O)=O)CCC=C(C)CC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1
> <INCHI_KEY>
YBYNXPYEWMVKMB-WKFMSSQESA-N
> <FORMULA>
C28H50N2O19P2
> <MOLECULAR_WEIGHT>
780.6461
> <EXACT_MASS>
780.248300452
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
101
> <JCHEM_AVERAGE_POLARIZABILITY>
72.35292753010805
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({hydroxy[(3,7,10-trimethylundeca-6,9-dien-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid
> <ALOGPS_LOGP>
0.38
> <JCHEM_LOGP>
-0.014276882666667823
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.88367110781113
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7266998590514797
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5272166464093946
> <JCHEM_POLAR_SURFACE_AREA>
329.7900000000001
> <JCHEM_REFRACTIVITY>
171.90280000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy([hydroxy((3,7,10-trimethylundeca-6,9-dien-1-yl)oxy)phosphoryl]oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022482
> <GENERIC_NAME>
N,N'-Diacetylchitobiosyldiphosphodolichol
$$$$