Mrv1652304032019082D
18 18 0 0 1 0 999 V2000
1.4289 0.0000 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
1.4289 0.8250 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
1.1018 1.9659 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
1.9263 1.9947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3635 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.9659 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
2.3136 2.7232 0.0000 N 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
3.1880 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 2.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 1.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
6 1 1 0 0 0 0
6 2 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
10 3 1 0 0 0 0
10 4 1 0 0 0 0
10 5 1 0 0 0 0
10 9 1 0 0 0 0
7 11 1 1 0 0 0
12 6 1 0 0 0 0
13 8 2 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
16 9 1 0 0 0 0
17 6 1 0 0 0 0
7 18 1 1 0 0 0
M END
> <DATABASE_ID>
FDB098398
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(CC1(C=CC([H])(O)C=C1)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1
> <INCHI_KEY>
MIEILDYWGANZNH-DSQUFTABSA-N
> <FORMULA>
C10H13NO5
> <MOLECULAR_WEIGHT>
227.216
> <EXACT_MASS>
227.079372523
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
21.262431709882854
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
> <ALOGPS_LOGP>
-3.18
> <JCHEM_LOGP>
-3.087520089417646
> <ALOGPS_LOGS>
-1.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.0724243272322935
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9577070914356351
> <JCHEM_PKA_STRONGEST_BASIC>
9.501665478022854
> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000001
> <JCHEM_REFRACTIVITY>
55.9587
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
arogenate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098398
> <GENERIC_NAME>
Pretyrosine
$$$$