Mrv0541 08131209302D
18 17 0 0 0 0 999 V2000
-0.6039 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
3 7 1 1 0 0 0
8 4 2 0 0 0 0
5 9 1 1 0 0 0
6 10 1 6 0 0 0
14 2 1 0 0 0 0
15 11 1 0 0 0 0
15 12 1 0 0 0 0
15 13 2 0 0 0 0
15 14 1 0 0 0 0
3 16 1 1 0 0 0
5 17 1 1 0 0 0
6 18 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001012
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1
> <INCHI_KEY>
KNYGWWDTPGSEPD-LFRDXLMFSA-N
> <FORMULA>
C6H13O8P
> <MOLECULAR_WEIGHT>
244.1364
> <EXACT_MASS>
244.034803904
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
20.0527864325448
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.86
> <JCHEM_LOGP>
-2.3436879566666664
> <ALOGPS_LOGS>
-0.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.208699831029232
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1785976312994677
> <JCHEM_PKA_STRONGEST_BASIC>
-3.054294025569079
> <JCHEM_POLAR_SURFACE_AREA>
144.52
> <JCHEM_REFRACTIVITY>
46.891
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.49e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-fuculose 1-phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20165
> <GENERIC_NAME>
L-Fuculose 1-phosphate
$$$$