Mrv1652307232018072D
20 20 0 0 0 0 999 V2000
10001.8007 9999.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.5163 9999.8712 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10002.103310000.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.2318 9999.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.927210000.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.700610000.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.700610001.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.2346 9998.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.4489 9998.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.938110000.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.225410000.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.512810000.5365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9997.924710001.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.798110000.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.100910001.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.323410000.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.990810000.1341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.7359 9999.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.9109 9999.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.656010000.1341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 7 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 1 1 1 0 0 0
17 6 1 0 0 0 0
18 8 1 1 0 0 0
19 9 1 6 0 0 0
20 10 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022390
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@@]1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
> <INCHI_KEY>
YXWOAJXNVLXPMU-ZXXMMSQZSA-N
> <FORMULA>
C6H14O12P2
> <MOLECULAR_WEIGHT>
340.1157
> <EXACT_MASS>
339.996048936
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
25.243417387291053
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.50
> <JCHEM_LOGP>
-3.0051313806666666
> <ALOGPS_LOGS>
-1.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.3703815262407373
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6839676218192321
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4678657648404636
> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997
> <JCHEM_REFRACTIVITY>
58.1066
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fructose-2,6-diphosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022390
> <GENERIC_NAME>
D-Fructose 2,6-bisphosphate
$$$$