Mrv0541 02231219532D
43 46 0 0 0 0 999 V2000
23.4113 -23.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8873 -18.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6968 -22.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0433 -19.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2718 -19.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6741 -26.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1971 -20.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6345 -25.8232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1760 -22.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2476 -23.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9823 -23.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7379 -19.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3246 -25.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9683 -22.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2678 -22.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7239 -22.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0735 -20.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1478 -22.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7699 -26.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0708 -21.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0802 -24.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2786 -20.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1109 -21.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8095 -25.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6968 -22.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2228 -19.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2220 -27.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6282 -22.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9365 -28.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4434 -20.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8894 -26.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6601 -24.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7997 -23.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3038 -21.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5546 -26.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8913 -21.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4671 -24.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5533 -23.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2220 -27.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5086 -22.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8435 -22.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7635 -21.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5886 -21.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 23 1 0 0 0 0
7 30 1 0 0 0 0
8 24 1 0 0 0 0
8 31 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 32 2 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 24 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 38 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
17 43 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 42 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
27 29 2 0 0 0 0
27 39 1 0 0 0 0
28 33 2 0 0 0 0
28 41 1 0 0 0 0
30 36 1 0 0 0 0
31 39 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 2 0 0 0 0
37 38 2 0 0 0 0
40 42 2 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023326
> <DATABASE_NAME>
foodb
> <SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C33H40N4O6/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/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-
> <INCHI_KEY>
DOKCNDVEPDZOJQ-MBTHVWNTSA-N
> <FORMULA>
C33H40N4O6
> <MOLECULAR_WEIGHT>
588.6939
> <EXACT_MASS>
588.294785032
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
66.05419782164756
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
0.9379256437552342
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.475449265568898
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.884201688158971
> <JCHEM_PKA_STRONGEST_BASIC>
5.964724514983541
> <JCHEM_POLAR_SURFACE_AREA>
160.95
> <JCHEM_REFRACTIVITY>
166.30389999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.96e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023326
> <GENERIC_NAME>
D-Urobilin
$$$$