Mrv1652304062014132D          

 19 19  0  0  0  0            999 V2000
 2500.0523 2500.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7672 2500.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7672 2499.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4882 2499.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2030 2499.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4882 2498.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7733 2497.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0585 2498.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2030 2497.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4820 2500.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1968 2500.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4820 2501.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1909 2499.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3371 2500.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6227 2500.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9082 2500.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9082 2499.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6226 2499.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3371 2499.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029051

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1

> <INCHI_KEY>
MALNXHYEPCSPPU-UWVGGRQHSA-N

> <FORMULA>
C12H16N2O5

> <MOLECULAR_WEIGHT>
268.269

> <EXACT_MASS>
268.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.41519747892523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-3.076122866248375

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.514060307885288

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3582072765393938

> <JCHEM_PKA_STRONGEST_BASIC>
7.839834376439378

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
65.93830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0029051

> <GENERIC_NAME>
Seryltyrosine

> <SYNONYMS>
L-Serinyl-L-Tyrosine; S-Y Dipeptide; Ser-Tyr; Serine Tyrosine dipeptide; Serine-Tyrosine dipeptide; Serinyltyrosine; SY dipeptide

$$$$