Mrv0541 05061304522D          

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M  END
> <DATABASE_ID>
FDB001006

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)

> <INCHI_KEY>
AEABCQUPKOOFQW-UHFFFAOYSA-N

> <FORMULA>
C36H38N4O12

> <MOLECULAR_WEIGHT>
718.7065

> <EXACT_MASS>
718.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82451041439097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-6.619095402197392

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.228661047666527

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8011033735526207

> <JCHEM_PKA_STRONGEST_BASIC>
10.051804319184939

> <JCHEM_POLAR_SURFACE_AREA>
312.2

> <JCHEM_REFRACTIVITY>
183.87080000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001006

> <GENERIC_NAME>
Diisodityrosine

$$$$