Mrv1652303102016492D
44 44 0 0 1 0 999 V2000
15.4713 -19.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7263 -18.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1742 -18.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4291 -17.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8771 -16.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1321 -15.8380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9390 -15.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5800 -15.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8349 -14.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2829 -13.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4624 -13.9133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0499 -14.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2249 -14.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8124 -15.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2249 -16.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8124 -16.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2249 -17.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8124 -18.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9874 -18.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2249 -18.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1269 -13.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7400 -12.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4544 -13.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2081 -12.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3199 -12.9882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.0650 -12.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2580 -12.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0031 -11.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1960 -11.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6440 -11.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9411 -10.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4932 -9.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2382 -8.8935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4313 -8.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7902 -8.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5972 -8.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5353 -7.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7059 -12.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8990 -12.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9609 -13.4298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4089 -14.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6638 -14.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1117 -15.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4708 -14.9990 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 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 6 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 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 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>
FDB029273
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC[C@H](O)C\C=C1/[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/h4,7,13,19,21-23,25,34H,2-3,5-6,8-12,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,20-13+/t19-,21-,22+,23-,25?/m0/s1
> <INCHI_KEY>
RPHLHZIDWIFTII-RJQMMLODSA-N
> <FORMULA>
C30H47N3O10S
> <MOLECULAR_WEIGHT>
641.773
> <EXACT_MASS>
641.298215429
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
68.49230058360743
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5Z)-7-[(1S,2E)-5-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid
> <ALOGPS_LOGP>
-1.05
> <JCHEM_LOGP>
-0.9181141483651378
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.6339188661969435
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.807211554931743
> <JCHEM_PKA_STRONGEST_BASIC>
9.311520757216034
> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996
> <JCHEM_REFRACTIVITY>
164.95140000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1S,2E)-5-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029273
> <GENERIC_NAME>
S-(9-Deoxy-delta9,12-PGD2)-glutathione
$$$$