Mrv1652309122114482D          

 47 47  0  0  1  0            999 V2000
    8.1843    2.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.4354    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    0.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -0.6271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7070   -2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -3.1341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1421   -3.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -2.3495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9817   -1.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0422   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7566   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4711   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1856   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6145   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3290   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0435   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3290   -1.8646    0.0000 C   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
  2  4  2  0  0  0  0
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 17  1  1  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  1  1  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0267408

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H63O11P/c1-4-5-12-18-28(36)22-23-31-30(32(37)24-33(31)38)19-14-10-11-15-20-34(39)44-25-29(26-45-47(41,42)43)46-35(40)21-16-9-7-6-8-13-17-27(2)3/h22-23,27-31,33,36,38H,4-21,24-26H2,1-3H3,(H2,41,42,43)/b23-22+/t28-,29+,30+,31+,33+/m0/s1

> <INCHI_KEY>
FQINMTRSPIOQAU-JRHQTKAFSA-N

> <FORMULA>
C35H63O11P

> <MOLECULAR_WEIGHT>
690.852

> <EXACT_MASS>
690.410799847

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.4934979299619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-2-[(10-methylundecanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
7.274312537999999

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234651810477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.317900176832838

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626808467002792

> <JCHEM_POLAR_SURFACE_AREA>
176.88999999999996

> <JCHEM_REFRACTIVITY>
181.35030000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-2-[(10-methylundecanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0267408

> <GENERIC_NAME>
PA(PGE1/i-12:0)

$$$$