686
Mrv0541 02231214552D
35 36 0 0 1 0 999 V2000
4.2365 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 0.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9359 0.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1109 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3649 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5398 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9509 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8089 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0944 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5234 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2365 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5234 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6655 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8089 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
1 18 2 0 0 0 0
1 19 2 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 20 2 0 0 0 0
2 21 2 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 22 2 0 0 0 0
3 23 2 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 24 2 0 0 0 0
4 25 2 0 0 0 0
26 5 1 6 0 0 0
29 5 1 1 0 0 0
6 29 1 0 0 0 0
6 35 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
27 8 1 1 0 0 0
28 9 1 6 0 0 0
30 10 1 1 0 0 0
31 11 1 6 0 0 0
32 12 1 6 0 0 0
34 13 1 1 0 0 0
26 27 1 0 0 0 0
26 33 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019140
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
> <INCHI_KEY>
FCCNSUIJIOOXEZ-SJYYZXOBSA-N
> <FORMULA>
C10H18O21S4
> <MOLECULAR_WEIGHT>
602.497
> <EXACT_MASS>
601.922340398
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
46.16655886325522
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S,3R,4S,5R)-5-hydroxy-2-{[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(sulfooxy)oxan-3-yl]oxy}-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
-2.49
> <JCHEM_LOGP>
-11.39932632632439
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
-2.5074635017282665
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9445776264001253
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5627096412501187
> <JCHEM_POLAR_SURFACE_AREA>
322.54999999999995
> <JCHEM_REFRACTIVITY>
96.37889999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentosan polysulfate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019140
> <GENERIC_NAME>
Pentosan polysulfate
$$$$