Mrv0541 05311207132D
11 10 0 0 0 0 999 V2000
2.4750 -1.4289 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
2.0625 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
3 5 1 6 0 0 0
9 2 1 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
10 8 2 0 0 0 0
10 9 1 0 0 0 0
3 11 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001409
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1
> <INCHI_KEY>
AWUCVROLDVIAJX-VKHMYHEASA-N
> <FORMULA>
C3H9O6P
> <MOLECULAR_WEIGHT>
172.0737
> <EXACT_MASS>
172.013674532
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
13.446752984898623
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
-1.84
> <JCHEM_LOGP>
-1.9625800539999998
> <ALOGPS_LOGS>
-0.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.533552281214722
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974532
> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575
> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001
> <JCHEM_REFRACTIVITY>
31.389
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glycerophosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20610
> <GENERIC_NAME>
Sn-Glycerol-1-phosphate
$$$$