Mrv1652303102016492D
44 44 0 0 1 0 999 V2000
14.5176 -16.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9048 -15.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0766 -14.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4632 -14.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6349 -13.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0214 -12.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5735 -12.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4086 -12.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6239 -12.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -12.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4955 -11.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -10.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2265 -11.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5591 -10.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2265 -11.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5591 -12.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6453 -13.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9778 -13.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0640 -14.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -14.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4828 -15.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8154 -16.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 -15.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9016 -17.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3205 -11.4637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.7330 -10.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5580 -10.7491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1444 -11.2164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0341 -10.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0578 -10.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6593 -11.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3084 -10.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9337 -11.1700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5828 -10.8228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9099 -11.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5352 -12.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2609 -12.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5580 -9.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2726 -9.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8440 -9.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1295 -9.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4150 -9.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4150 -8.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7004 -9.9242 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 0 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 15 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 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 1 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 6 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>
FDB029276
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19?,20?,21-,22+,23+,25?/m1/s1
> <INCHI_KEY>
HXBAELAEMDXAJM-NFDDWZFFSA-N
> <FORMULA>
C30H49N3O10S
> <MOLECULAR_WEIGHT>
643.789
> <EXACT_MASS>
643.313865493
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
70.76483095192367
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-[(2R)-3-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-0.6162300523575321
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.6170844481898374
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8067859020547026
> <JCHEM_PKA_STRONGEST_BASIC>
9.311581665588415
> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996
> <JCHEM_REFRACTIVITY>
163.9215000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[(2R)-3-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029276
> <GENERIC_NAME>
S-(PGA1)-glutathione
$$$$