
  Mrv0541 02231218522D          

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    7.3258   -8.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   -9.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3083   -6.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944   -5.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB01008

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N\C(=C\C2=NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15-

> <INCHI_KEY>
RCNSAJSGRJSBKK-YKSNQIBWSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.6463

> <EXACT_MASS>
582.24783484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.52732705193384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[(2Z,5E)-3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
0.4664673899689789

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.257998613101932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.647998921710773

> <JCHEM_PKA_STRONGEST_BASIC>
7.130869724984517

> <JCHEM_POLAR_SURFACE_AREA>
160.95

> <JCHEM_REFRACTIVITY>
169.1551

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(2Z,5E)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01008

> <GENERIC_NAME>
Biliverdin

> <SYNONYMS>
  Biliverdin IX; 1,3,6,7-Tetramethyl-4,5-dicarboxyethyl-2,8-divinylbilenone; Biliverdin IX alpha; Biliverdine; Dehydrobilirubin; Protobiliverdin IX; Uteroverdine

$$$$
