Mrv1652304062014212D
22 22 0 0 0 0 999 V2000
0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 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
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
14 20 1 0 0 0 0
20 21 2 0 0 0 0
10 4 1 0 0 0 0
22 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB112108
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)
> <INCHI_KEY>
PDSLRCZINIDLMU-UHFFFAOYSA-N
> <FORMULA>
C14H18N2O6
> <MOLECULAR_WEIGHT>
310.306
> <EXACT_MASS>
310.116486308
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
30.5806697878079
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid
> <ALOGPS_LOGP>
-2.46
> <JCHEM_LOGP>
-2.7038756135126465
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.9913582546402044
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2057845481982117
> <JCHEM_PKA_STRONGEST_BASIC>
8.02070310037062
> <JCHEM_POLAR_SURFACE_AREA>
149.95
> <JCHEM_REFRACTIVITY>
75.18499999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.69e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB112108
> <GENERIC_NAME>
Tyrosyl-Glutamate
$$$$