Mrv0541 02241220352D
46 50 0 0 0 0 999 V2000
1.7065 -1.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 2.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 2.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 3.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 4.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 1.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0374 1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 1.1868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9659 1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 0.4306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 -0.4816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 -0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 1.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0611 2.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 -1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 -1.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -3.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0796 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6305 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4980 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9327 -3.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 -4.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7530 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6888 2.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 27 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 28 2 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 35 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 34 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 46 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 45 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
M END
> <DATABASE_ID>
FDB020756
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCO)C(C)=C(N1)C=O)=C2C
> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46)
> <INCHI_KEY>
YPLJVRLRZHFNIJ-UHFFFAOYSA-N
> <FORMULA>
C34H38N4O8
> <MOLECULAR_WEIGHT>
630.6875
> <EXACT_MASS>
630.268964212
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
68.03291795323616
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
> <ALOGPS_LOGP>
2.34
> <JCHEM_LOGP>
2.3475607736666664
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.318811130972428
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.660302050447587
> <JCHEM_PKA_STRONGEST_BASIC>
1.69245761007523
> <JCHEM_POLAR_SURFACE_AREA>
205.43999999999994
> <JCHEM_REFRACTIVITY>
173.09490000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020756
> <GENERIC_NAME>
Brassica napus non-fluorescent chlorophyll catabolite 3
$$$$