Mrv1652303102016492D
44 44 0 0 1 0 999 V2000
11.3165 -10.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1449 -9.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7580 -8.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5865 -8.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1996 -7.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0281 -6.7597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6411 -6.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2435 -6.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0719 -5.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6850 -5.1458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.4696 -5.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0827 -4.8487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8673 -5.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0389 -5.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4258 -6.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8235 -6.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9951 -6.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7797 -7.2274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3927 -6.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9512 -8.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3381 -8.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7358 -8.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9112 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1266 -3.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5243 -3.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3089 -3.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9220 -3.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7067 -3.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7505 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2873 -5.4429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6198 -5.9278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9524 -5.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2073 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0323 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5173 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6198 -6.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9054 -7.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9054 -7.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6198 -8.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6198 -9.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3344 -9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3344 -10.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6198 -10.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0488 -10.8778 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 1 0 0 0 0
30 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
23 24 2 0 0 0 0
23 25 1 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 29 2 0 0 0 0
30 31 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 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>
FDB029272
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC[C@H](O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H]1[C@@H](C\C=C/CCCC(O)=O)CCC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-22,24,28,34H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-/t19-,20-,21+,22+,24?,28+/m0/s1
> <INCHI_KEY>
FRARAXHWXSZZOK-JXVDKITNSA-N
> <FORMULA>
C30H49N3O10S
> <MOLECULAR_WEIGHT>
643.789
> <EXACT_MASS>
643.313865493
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
68.53381826574935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid
> <ALOGPS_LOGP>
-1.20
> <JCHEM_LOGP>
-0.9205624821517479
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.623599011435776
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8068981597305735
> <JCHEM_PKA_STRONGEST_BASIC>
9.311665813437662
> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996
> <JCHEM_REFRACTIVITY>
164.1089
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029272
> <GENERIC_NAME>
S-(9-Deoxy-delta12-PGD2)-glutathione
$$$$