Mrv0541 02231219192D          

 18 18  0  0  1  0            999 V2000
   15.8869  -11.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8869  -12.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6013  -13.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3159  -12.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3159  -11.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6013  -11.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1724  -11.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1724  -13.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0303  -11.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7448  -11.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4593  -11.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7448  -12.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1737  -11.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4593  -10.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4579  -11.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7434  -11.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4579  -11.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4579  -12.7992    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
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002028

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1

> <INCHI_KEY>
SWJDFMNJUOJVPA-LURJTMIESA-N

> <FORMULA>
C9H11NO7S

> <MOLECULAR_WEIGHT>
277.251

> <EXACT_MASS>
277.025622401

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.10659513562381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-0.4004093571079067

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1010284746749752

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1746773323430197

> <JCHEM_PKA_STRONGEST_BASIC>
9.369078635825392

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
59.069900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(sulfooxy)-L-tyrosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002028

> <GENERIC_NAME>
DOPA sulfate

> <SYNONYMS>
3-(3-sulfo-4-hydroxy-phenyl)-L-alanine; 3-(sulfooxy)-L-Tyrosine; DOPA Sulfate; L-3,4-dihydroxyphenylalanine sulfate; L-3-hydroxytyrosine 3-sulfate; L-dopa 3-O-sulfate; ⇥3,4-dihydroxy-L-phenylalanine 3-O-sulfate

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