Mrv1652305161822232D
19 18 0 0 0 0 999 V2000
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.5724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 4 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
1 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
17 3 1 0 0 0 0
18 7 1 0 0 0 0
19 14 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000227
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)(COP(O)(O)=O)C(O)C(O)=NCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)
> <INCHI_KEY>
XHFVGHPGDLDEQO-UHFFFAOYSA-N
> <FORMULA>
C9H18NO8P
> <MOLECULAR_WEIGHT>
299.2149
> <EXACT_MASS>
299.077003069
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.598691141327
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid
> <ALOGPS_LOGP>
-2.14
> <JCHEM_LOGP>
-1.4789411379999997
> <ALOGPS_LOGS>
-1.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.470966071472556
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.792709595064899
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8105850375874377
> <JCHEM_POLAR_SURFACE_AREA>
153.39000000000001
> <JCHEM_REFRACTIVITY>
62.384
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01016
> <GENERIC_NAME>
D-4'-Phosphopantothenate
$$$$