Mrv1652309192117532D          

 41 41  0  0  1  0            999 V2000
    6.3174  -13.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029  -15.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273  -12.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -13.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4608  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -13.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -15.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3187  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332  -12.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7476  -12.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8339  -11.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2208  -11.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6408  -11.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0533  -12.2755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8738  -12.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013  -12.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6728  -13.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597  -14.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313  -15.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6182  -15.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0159  -15.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1874  -16.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9720  -16.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436  -17.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282  -17.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -12.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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 14  1  0  0  0  0
  1 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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0298400

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O8/c1-4-5-10-16-26(34)20-21-29-28(30(36)22-31(29)37)17-13-14-19-33(39)41-24-27(35)23-40-32(38)18-12-9-7-6-8-11-15-25(2)3/h13-14,20-21,25-31,34-37H,4-12,15-19,22-24H2,1-3H3/b14-13-,21-20+/t26-,27-,28+,29-,30+,31-/m1/s1

> <INCHI_KEY>
HXHPWZMVGRHMBS-TZFOXZJESA-N

> <FORMULA>
C33H58O8

> <MOLECULAR_WEIGHT>
582.819

> <EXACT_MASS>
582.413168828

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.4616856622217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl 10-methylundecanoate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.532603863

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.55646041483299

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577746238881982

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263116642838646

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
163.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl 10-methylundecanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0298400

> <GENERIC_NAME>
DG(i-12:0/0:0/5-iso PGF2VI)

$$$$