Mrv0541 07301213422D
62 64 0 0 0 0 999 V2000
5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 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
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4308 -7.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6103 -7.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4328 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.1486 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.9157 -7.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.2348 -8.6580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7184 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.0418 -8.8295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7184 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.4543 -8.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1473 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.7597 -8.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5802 -8.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2748 -8.0288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7362 -7.7701 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.2894 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6217 -9.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3774 -9.5832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4242 -9.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5927 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4177 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9887 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1637 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9023 -7.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6204 -6.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6521 -8.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9025 -8.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4100 -8.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4362 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5226 -9.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4362 -8.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9036 -8.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
13 12 2 0 0 0 0
17 11 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 1 0 0 0
19 16 1 1 0 0 0
20 12 1 0 0 0 0
21 14 1 0 0 0 0
23 19 1 0 0 0 0
24 18 1 0 0 0 0
25 23 1 0 0 0 0
26 22 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 22 1 0 0 0 0
22 30 1 6 0 0 0
31 20 2 0 0 0 0
31 29 1 0 0 0 0
32 13 1 0 0 0 0
27 32 1 1 0 0 0
32 29 1 0 0 0 0
33 15 1 0 0 0 0
17 34 1 6 0 0 0
35 20 1 0 0 0 0
36 21 2 0 0 0 0
23 37 1 6 0 0 0
24 38 1 6 0 0 0
25 39 1 6 0 0 0
40 29 2 0 0 0 0
45 16 1 0 0 0 0
46 19 1 0 0 0 0
46 27 1 0 0 0 0
47 18 1 0 0 0 0
47 28 1 0 0 0 0
48 21 1 0 0 0 0
26 48 1 1 0 0 0
28 49 1 6 0 0 0
51 41 1 0 0 0 0
51 42 2 0 0 0 0
51 45 1 0 0 0 0
51 50 1 0 0 0 0
52 43 1 0 0 0 0
52 44 2 0 0 0 0
52 49 1 0 0 0 0
52 50 1 0 0 0 0
17 53 1 6 0 0 0
18 54 1 6 0 0 0
19 55 1 6 0 0 0
22 56 1 1 0 0 0
23 57 1 1 0 0 0
24 58 1 1 0 0 0
25 59 1 1 0 0 0
26 60 1 6 0 0 0
27 61 1 6 0 0 0
28 62 1 1 0 0 0
M CHG 1 35 -1
M END
> <DATABASE_ID>
M2MDB001696
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@]1([H])[C@@]([H])(N)[C@@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)O[C@]([H])(CO)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1
> <INCHI_KEY>
ZFPNNOXCEDQJQS-SSVOXRMNSA-M
> <FORMULA>
C29H50N3O18P2
> <MOLECULAR_WEIGHT>
790.6641
> <EXACT_MASS>
790.256459835
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
75.93970468831516
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olate
> <ALOGPS_LOGP>
0.50
> <JCHEM_LOGP>
-1.1386886310025335
> <ALOGPS_LOGS>
-1.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.148549807075473
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7198793192257793
> <JCHEM_PKA_STRONGEST_BASIC>
8.466845397719524
> <JCHEM_POLAR_SURFACE_AREA>
329.95000000000005
> <JCHEM_REFRACTIVITY>
184.89020000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21292
> <GENERIC_NAME>
UDP-3-O-(3-Hydroxytetradecanoyl)-D-glucosamine
$$$$