Mrv1652303102016492D
44 44 0 0 1 0 999 V2000
10.2289 -12.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8420 -11.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6266 -12.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2398 -11.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0244 -11.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6374 -11.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4221 -11.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4659 -10.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6813 -10.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5098 -9.3803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7561 -9.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0416 -9.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3272 -9.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6126 -9.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6126 -10.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8982 -10.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8982 -11.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1837 -11.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4692 -11.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1837 -12.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8423 -8.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6493 -8.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0618 -8.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8823 -8.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2292 -7.6723 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.4007 -6.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7877 -6.3132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9592 -5.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3461 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5615 -5.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5176 -4.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3022 -3.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4738 -3.0853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8607 -2.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2584 -2.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8715 -3.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4299 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0031 -6.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3899 -6.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8315 -7.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0469 -7.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8753 -8.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0907 -8.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4885 -8.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 1 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 38 1 6 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029278
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22+,23+,25?/m0/s1
> <INCHI_KEY>
RJCPXHXLCWWGHO-APFRPCTBSA-N
> <FORMULA>
C30H47N3O10S
> <MOLECULAR_WEIGHT>
641.773
> <EXACT_MASS>
641.298215429
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
67.64283657948701
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
> <ALOGPS_LOGP>
-1.19
> <JCHEM_LOGP>
-0.9789633025282368
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.6095855294392707
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8067243701644595
> <JCHEM_PKA_STRONGEST_BASIC>
9.311521128747877
> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996
> <JCHEM_REFRACTIVITY>
165.03810000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029278
> <GENERIC_NAME>
S-(PGJ2)-glutathione
$$$$