Mrv0541 05311207062D
43 44 0 0 0 0 999 V2000
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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
-0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 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
-1.4289 7.4250 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
0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 4.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 5.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 2.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 6.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 5.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 6.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 3.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 4.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 4 0 0 0
6 2 1 4 0 0 0
7 3 1 1 0 0 0
8 4 1 1 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
14 7 1 0 0 0 0
14 13 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 5 2 0 0 0 0
9 17 1 6 0 0 0
18 6 2 0 0 0 0
10 18 1 6 0 0 0
19 3 1 0 0 0 0
20 5 1 0 0 0 0
21 6 1 0 0 0 0
11 22 1 6 0 0 0
12 23 1 1 0 0 0
13 24 1 1 0 0 0
15 25 1 1 0 0 0
29 4 1 0 0 0 0
30 7 1 0 0 0 0
30 15 1 0 0 0 0
31 8 1 0 0 0 0
31 16 1 0 0 0 0
14 32 1 6 0 0 0
16 32 1 6 0 0 0
33 26 1 0 0 0 0
33 27 1 0 0 0 0
33 28 2 0 0 0 0
33 29 1 0 0 0 0
7 34 1 6 0 0 0
8 35 1 6 0 0 0
9 36 1 1 0 0 0
10 37 1 1 0 0 0
11 38 1 1 0 0 0
12 39 1 6 0 0 0
13 40 1 6 0 0 0
14 41 1 1 0 0 0
15 42 1 6 0 0 0
16 43 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001353
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-/m1/s1
> <INCHI_KEY>
KYKNQNQCPWDNAK-MVGRPQHISA-N
> <FORMULA>
C16H29N2O14P
> <MOLECULAR_WEIGHT>
504.3802
> <EXACT_MASS>
504.135640158
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
44.5145616858832
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
-2.18
> <JCHEM_LOGP>
-3.7638030283333332
> <ALOGPS_LOGS>
-1.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.158936017871049
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2230141309080471
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272981762194734
> <JCHEM_POLAR_SURFACE_AREA>
260.78
> <JCHEM_REFRACTIVITY>
102.4556
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.56e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20547
> <GENERIC_NAME>
Diacetylchitobiose-6-phosphate
$$$$