Mrv1652303062018272D
55 57 0 0 1 0 999 V2000
15.8981 -3.7906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6887 -3.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2554 -3.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6576 -4.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3073 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8605 -2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5852 -3.8113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8292 -4.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1422 -5.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0943 -3.8216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1423 -4.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6372 -2.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7982 -3.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3412 -5.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2627 -3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2140 -4.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0463 -2.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3924 -4.1309 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.5710 -4.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3891 -4.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3891 -3.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7496 -4.1276 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.7428 -4.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7428 -3.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9249 -4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2104 -4.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4960 -4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7815 -4.5400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0670 -4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3525 -4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7815 -5.3650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0670 -5.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4960 -5.7775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4960 -6.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0659 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 -7.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 -8.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 -7.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 -8.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 -7.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7816 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7816 -7.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3526 -7.0150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3526 -7.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2104 -5.3650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9248 -5.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9248 -6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6394 -7.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2105 -7.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 6 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 13 1 1 0 0 0
8 14 1 6 0 0 0
10 15 1 0 0 0 0
13 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 24 2 0 0 0 0
7 8 1 0 0 0 0
12 15 1 0 0 0 0
26 25 1 6 0 0 0
51 26 1 0 0 0 0
27 26 1 0 0 0 0
27 28 1 0 0 0 0
28 31 1 0 0 0 0
31 33 1 0 0 0 0
33 51 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
31 32 1 6 0 0 0
33 34 1 1 0 0 0
34 47 1 0 0 0 0
47 35 1 0 0 0 0
35 49 1 0 0 0 0
49 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
45 46 1 0 0 0 0
47 48 2 0 0 0 0
49 50 1 6 0 0 0
51 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000644
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1
> <INCHI_KEY>
TZSJGZGYQDNRRX-MPLCHSTDSA-N
> <FORMULA>
C31H53N3O19P2
> <MOLECULAR_WEIGHT>
833.7087
> <EXACT_MASS>
833.274849553
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
80.01643363555456
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
0.61
> <JCHEM_LOGP>
0.703567164333333
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.175931900478704
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7345710055467292
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6573575088071033
> <JCHEM_POLAR_SURFACE_AREA>
333.69000000000005
> <JCHEM_REFRACTIVITY>
184.30540000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04164
> <GENERIC_NAME>
UDP-3-O-(3-Hydroxymyristoyl)-N-acetylglucosamine
$$$$