Mrv1652309092223412D
17 17 0 0 1 0 999 V2000
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
8 12 1 1 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
3 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341416
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)NS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO6S/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,10-11H,5H2,(H,12,13)(H,14,15,16)/t8-/m0/s1
> <INCHI_KEY>
HFDZHKBVRYIMOG-QMMMGPOBSA-N
> <FORMULA>
C9H11NO6S
> <MOLECULAR_WEIGHT>
261.25
> <EXACT_MASS>
261.030708252
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
23.273685236157448
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-3-(4-hydroxyphenyl)-2-(sulfoamino)propanoic acid
> <JCHEM_LOGP>
0.20675669200000016
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.205210949722343
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2763041318391277
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958332831399617
> <JCHEM_POLAR_SURFACE_AREA>
123.93
> <JCHEM_REFRACTIVITY>
57.3813
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-hydroxyphenyl)-2-(sulfoamino)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$