Mrv0541 02231218522D
43 46 0 0 0 0 999 V2000
10.9355 -10.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6805 -9.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1650 -9.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6805 -8.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9355 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3834 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5547 -6.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8402 -5.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2273 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5629 -7.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4204 -6.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8685 -6.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0479 -6.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 -7.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
8.0403 -7.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9054 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6354 -6.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0479 -5.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7539 -5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
12.1481 -4.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8153 -5.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2342 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8960 -8.8603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8960 -9.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2286 -10.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3147 -10.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7014 -11.5422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0370 -12.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6244 -13.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8575 -12.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0294 -11.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7829 -11.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4095 -12.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2165 -12.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9899 -9.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4023 -8.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2273 -8.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6397 -9.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6397 -7.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
3 39 1 0 0 0 0
4 5 2 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
19 20 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
37 38 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0001008
> <DATABASE_NAME>
bmdb
> <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
> <BMDB_ID>
BMDB0001008
> <GENERIC_NAME>
Biliverdin
> <SYNONYMS>
1,3,6,7-Tetramethyl-4,5-dicarboxyethyl-2,8-divinylbilenone; Biliverdin IX; Biliverdin IX alpha; Biliverdine; Dehydrobilirubin; Protobiliverdin IX; Uteroverdine
$$$$