Mrv0541 02231219532D          

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M  END
> <DATABASE_ID>
BMDB0004159

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC1C(CC2=N\C(=C\C3=C(CCC(O)=O)C(C)=C(CC4NC(=O)C(CC)C4C)N3)C(CCC(O)=O)=C2C)NC(=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b29-15+

> <INCHI_KEY>
TYOWQSLRVAUSMI-WKULSOCRSA-N

> <FORMULA>
C33H46N4O6

> <MOLECULAR_WEIGHT>
594.7415

> <EXACT_MASS>
594.341735224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98114290837387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E)-2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
1.3830882880866981

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4620159615769905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.865640190778201

> <JCHEM_PKA_STRONGEST_BASIC>
6.07364616402409

> <JCHEM_POLAR_SURFACE_AREA>
160.95

> <JCHEM_REFRACTIVITY>
165.19520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stercobilin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004159

> <GENERIC_NAME>
L-Urobilin

> <SYNONYMS>
L-Stercobilin; Stercobilin

$$$$