Mrv1652305221920512D
49 50 0 0 1 0 999 V2000
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.4618 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 5.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 6.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 4.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 6 0 0 0
6 5 1 0 0 0 0
8 4 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 9 1 0 0 0 0
11 12 1 1 0 0 0
13 5 1 0 0 0 0
14 10 1 0 0 0 0
5 15 1 1 0 0 0
6 16 1 6 0 0 0
7 17 1 1 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
29 1 1 0 0 0 0
9 29 1 6 0 0 0
30 2 1 0 0 0 0
13 30 1 1 0 0 0
31 3 1 0 0 0 0
32 4 1 0 0 0 0
32 13 1 0 0 0 0
8 33 1 6 0 0 0
14 33 1 6 0 0 0
34 11 1 0 0 0 0
34 14 1 0 0 0 0
10 35 1 6 0 0 0
36 15 1 0 0 0 0
37 20 1 0 0 0 0
37 21 2 0 0 0 0
37 22 2 0 0 0 0
37 31 1 0 0 0 0
38 23 1 0 0 0 0
38 24 2 0 0 0 0
38 25 2 0 0 0 0
38 35 1 0 0 0 0
39 26 1 0 0 0 0
39 27 2 0 0 0 0
39 28 2 0 0 0 0
39 36 1 0 0 0 0
4 40 1 1 0 0 0
5 41 1 6 0 0 0
6 42 1 1 0 0 0
7 43 1 6 0 0 0
8 44 1 6 0 0 0
9 45 1 1 0 0 0
10 46 1 1 0 0 0
11 47 1 1 0 0 0
13 48 1 6 0 0 0
14 49 1 1 0 0 0
M CHG 2 16 -1 19 -1
M END
> <DATABASE_ID>
FDB022184
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(O)[C@@]([H])(OC)[C@]([H])(O[C@@]([H])(O[C@@]2([H])[C@]([H])(COS(O)(=O)=O)O[C@@]([H])(OC)[C@@]([H])(NOS(O)(=O)=O)[C@]2([H])[O-])[C@@]1([H])OS(O)(=O)=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-15,17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/q-1/p-1/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1
> <INCHI_KEY>
WKPUACLQLIIVJJ-RHKLHVFKSA-M
> <FORMULA>
C14H23NO21S3
> <MOLECULAR_WEIGHT>
637.522
> <EXACT_MASS>
636.992468873
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
52.490426617390796
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-4-hydroxy-3-methoxy-6-{[(2S,3R,4S,5S,6R)-6-methoxy-4-oxido-5-[(sulfooxy)amino]-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-5-(sulfooxy)oxane-2-carboxylate
> <ALOGPS_LOGP>
-1.87
> <JCHEM_LOGP>
-8.12290777905686
> <ALOGPS_LOGS>
-1.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
-2.3327485898693743
> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.270986019053157
> <JCHEM_PKA_STRONGEST_BASIC>
1.9907100004031326
> <JCHEM_POLAR_SURFACE_AREA>
332.4000000000001
> <JCHEM_REFRACTIVITY>
142.98419999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.80e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tavidan
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022184
> <GENERIC_NAME>
Heparan sulfate
$$$$