Mrv0541 10241208252D
18 18 0 0 0 0 999 V2000
-0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 4.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 4.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 2.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 3.5893 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 1.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 1.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
5 2 1 1 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
2 7 1 1 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 6 2 0 0 0 0
14 1 1 0 0 0 0
15 5 1 0 0 0 0
15 6 1 0 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
2 17 1 1 0 0 0
5 18 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001011
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)[C@@]1([H])OC(=O)C(O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/t2-,5+/m0/s1
> <INCHI_KEY>
KIENGQUGHPTFGC-JLAZNSOCSA-N
> <FORMULA>
C6H9O9P
> <MOLECULAR_WEIGHT>
256.104
> <EXACT_MASS>
255.998418398
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
19.592120477113994
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethoxy]phosphonic acid
> <ALOGPS_LOGP>
-1.54
> <JCHEM_LOGP>
-2.037124907
> <ALOGPS_LOGS>
-1.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.425671169942856
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4779683351481268
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5772494233594445
> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997
> <JCHEM_REFRACTIVITY>
47.904999999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.59e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-ascorbyl phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20164
> <GENERIC_NAME>
L-Ascorbate 6-phosphate
$$$$