Mrv1533005041515592D
24 24 0 0 0 0 999 V2000
1.0717 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 1.8009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3572 1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 0.5634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3572 0.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0717 0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.6740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0717 -1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -2.3240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -2.7365 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1986 -1.6095 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3736 -3.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.6740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7861 -1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 0.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7861 0.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 1.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 3.0384 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0717 3.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
4 3 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 6 0 0 0
5 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
7 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
4 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
2 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
M CHG 3 11 -1 12 -1 23 -1
M END
> <DATABASE_ID>
M2MDB006352
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1
> <INCHI_KEY>
NMEMTQKUEVNSPV-YVNCZSHWSA-K
> <FORMULA>
C11H17NO11P
> <MOLECULAR_WEIGHT>
370.228
> <EXACT_MASS>
370.055568109
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
31.508150222961223
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-4-yl]oxy}propanoate
> <ALOGPS_LOGP>
-1.44
> <JCHEM_LOGP>
-2.6542663886666666
> <ALOGPS_LOGS>
-1.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.5412678613086905
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2211466675153453
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5737313540209539
> <JCHEM_POLAR_SURFACE_AREA>
200.57
> <JCHEM_REFRACTIVITY>
81.82100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.28e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-4-yl]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24235
> <GENERIC_NAME>
MurNAc-6-P
$$$$