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
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   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
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 10 15  1  0  0  0  0
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 12 13  1  0  0  0  0
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 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
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 27 28  1  0  0  0  0
 27 38  1  1  0  0  0
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 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>
HMDB0013061

> <DATABASE_NAME>
hmdb

> <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

> <HMDB_ID>
HMDB0013061

> <GENERIC_NAME>
S-(PGA1)-glutathione

> <SYNONYMS>
S-(Prostaglanding A1)-glutathione

$$$$