Mrv1533005141512342D
43 46 0 0 0 0 999 V2000
-1.7826 -4.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -5.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -5.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -6.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 -6.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 -7.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -6.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 -6.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 -6.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4760 -7.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 -7.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 -7.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4012 -8.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1858 -8.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3574 -9.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7443 -10.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1420 -9.8905 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.7817 -7.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6022 -7.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0871 -6.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8322 -5.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0476 -5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 -4.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -5.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9199 -3.6639 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.4996 -5.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4996 -4.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1671 -5.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9121 -6.5723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9517 -5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5648 -6.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4786 -6.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7641 -7.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2322 -7.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4038 -8.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7907 -8.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7843 -6.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6047 -6.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3718 -5.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 -6.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -7.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 4 0 0 0
10 11 2 0 0 0 0
11 12 1 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 2 0 0 0 0
16 18 1 0 0 0 0
13 19 2 0 0 0 0
20 19 1 4 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
22 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
21 31 1 0 0 0 0
32 30 1 4 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
36 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
33 41 1 0 0 0 0
19 42 1 0 0 0 0
10 42 1 0 0 0 0
6 43 2 0 0 0 0
M CHG 2 18 -1 27 -1
M END
> <DATABASE_ID>
FDB030697
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC([O-])=O)=C(N1)C=C1N=C(C=C2NC(=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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2
> <INCHI_KEY>
QBUVFDKTZJNUPP-UHFFFAOYSA-L
> <FORMULA>
C33H32N4O6
> <MOLECULAR_WEIGHT>
580.642
> <EXACT_MASS>
580.233281926
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
64.60778488717058
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
0.5727987549162801
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.462128056457109
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8685813741176354
> <JCHEM_PKA_STRONGEST_BASIC>
5.859206622260418
> <JCHEM_POLAR_SURFACE_AREA>
166.60999999999999
> <JCHEM_REFRACTIVITY>
191.02930000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxylatoethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030697
> <GENERIC_NAME>
biliverdin-IX-α
$$$$