Mrv1652305221921012D
36 38 0 0 0 0 999 V2000
4.7735 3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5863 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9425 1.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2260 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4905 2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2260 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7760 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3853 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0384 1.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1579 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5115 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4905 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2058 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9004 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8230 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9405 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7760 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9030 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6183 1.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 0.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0780 0.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6549 -1.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9405 -2.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0615 4.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4905 4.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3879 -0.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 1.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -0.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8669 2.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
12 2 1 0 0 0 0
13 3 1 0 0 0 0
14 4 1 0 0 0 0
15 5 1 0 0 0 0
15 12 2 0 0 0 0
16 6 1 0 0 0 0
16 13 1 0 0 0 0
17 7 1 0 0 0 0
17 14 2 0 0 0 0
18 10 1 0 0 0 0
18 13 2 0 0 0 0
19 10 2 0 0 0 0
19 12 1 0 0 0 0
20 11 1 0 0 0 0
20 16 2 0 0 0 0
21 11 2 0 0 0 0
21 17 1 0 0 0 0
22 8 1 0 0 0 0
23 9 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 18 1 0 0 0 0
26 20 1 0 0 0 0
27 19 1 0 0 0 0
27 25 2 0 0 0 0
28 21 1 0 0 0 0
28 24 2 0 0 0 0
29 22 2 0 0 0 0
30 22 1 0 0 0 0
31 23 2 0 0 0 0
32 23 1 0 0 0 0
33 24 1 0 0 0 0
34 25 1 0 0 0 0
35 10 1 0 0 0 0
11 36 1 4 0 0 0
M END
> <DATABASE_ID>
FDB023139
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(C1=C(C)C(CCC(O)=O)=C(N1)C([H])=C1N=C(O)C(C)=C1CCC(O)=O)=C1/N=C(O)C(C=C)=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,34)(H,28,33)(H,29,30)(H,31,32)/b19-10+,21-11?
> <INCHI_KEY>
PMIYFUGIVLGYIZ-DKZBVYGNSA-N
> <FORMULA>
C25H27N3O6
> <MOLECULAR_WEIGHT>
465.4984
> <EXACT_MASS>
465.189985611
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
51.134667345488346
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <ALOGPS_LOGP>
1.61
> <JCHEM_LOGP>
1.3760866950816733
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8314447068671798
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3664536978636934
> <JCHEM_PKA_STRONGEST_BASIC>
5.698526637369872
> <JCHEM_POLAR_SURFACE_AREA>
155.57
> <JCHEM_REFRACTIVITY>
130.6965
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023139
> <GENERIC_NAME>
Biotripyrrin-b
$$$$