Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   11.6573   -1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9543   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5064   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515   -3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8035   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105   -4.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1006   -5.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -6.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3305   -7.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -8.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610   -7.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936   -8.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610   -7.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3936   -6.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798   -5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124   -5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -5.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912   -5.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -5.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -5.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1555   -7.4203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5680   -8.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3930   -8.1348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8055   -8.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6305   -8.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0430   -8.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0430   -9.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6305  -10.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0430  -10.9926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8680  -10.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6305  -11.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8055  -11.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0430  -12.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8055   -7.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3930   -6.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6305   -7.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904   -6.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0101   -6.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699   -5.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699   -7.4203    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  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  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>
FDB029277

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(O)\C=C\[C@@H]1C(CC(=O)[C@@H]1C\C=C/CCCC(O)=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)12-13-21-20(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/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?/m1/s1

> <INCHI_KEY>
XUKIKVBUXFVHNV-MFAQWRDPSA-N

> <FORMULA>
C30H47N3O10S

> <MOLECULAR_WEIGHT>
641.773

> <EXACT_MASS>
641.298215429

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.77669583665379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-0.9802404007861644

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.607665623255271

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8066356661716956

> <JCHEM_PKA_STRONGEST_BASIC>
9.311555699154198

> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996

> <JCHEM_REFRACTIVITY>
165.0381000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2S)-3-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029277

> <GENERIC_NAME>
S-(PGA2)-glutathione

$$$$