Mrv0541 02241222362D
22 22 0 0 0 0 999 V2000
-0.9332 -0.1187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6477 0.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 0.2938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4957 -0.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2102 0.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 -0.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2102 -1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 -1.3563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2187 -2.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 -0.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6477 -1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 2.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 1.5313 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 1.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 3.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 4.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 2.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 2.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2977 2.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
3 4 1 0 0 0 0
1 10 1 0 0 0 0
10 8 1 0 0 0 0
8 6 1 0 0 0 0
6 4 1 0 0 0 0
1 2 1 1 0 0 0
3 12 1 1 0 0 0
4 5 1 6 0 0 0
6 7 1 1 0 0 0
8 9 1 6 0 0 0
10 11 1 1 0 0 0
12 14 1 0 0 0 0
14 13 2 0 0 0 0
14 16 1 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
17 21 1 0 0 0 0
21 18 1 0 0 0 0
18 19 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 1 0 0 0
M END
> <DATABASE_ID>
YMDB00781
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7+,8+,9-/m0/s1
> <INCHI_KEY>
BMVUIWJCUQSHLZ-HVVSXIBASA-N
> <FORMULA>
C9H19O11P
> <MOLECULAR_WEIGHT>
334.2143
> <EXACT_MASS>
334.066497962
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
28.672438907216907
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-2.49
> <JCHEM_LOGP>
-4.848051914666666
> <ALOGPS_LOGS>
-0.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.338351990720948
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335431742771062
> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964768452052
> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998
> <JCHEM_REFRACTIVITY>
63.385000000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.09e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00781
> <GENERIC_NAME>
1-(sn-glycero-3-phospho)-1D-myo-inositol
> <SYNONYMS>
1-(sn-glycero-3-Phospho)-1D-myo-inositol; sn-glycero-3-Phospho-1-inositol
$$$$