Mrv1652309122107422D          

 47 47  0  0  1  0            999 V2000
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    6.4808   -4.2297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4808   -3.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -2.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4808   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0519   -0.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9084   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -4.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -4.6422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3933   -5.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0064   -6.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -5.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6467   -4.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -4.3067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5543   -3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6090   -1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5842   -2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9110   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0544   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4834   -1.7547    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
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  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
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 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
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 19 20  1  1  0  0  0
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 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
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 26 27  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  1  0  0  0
 34 35  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0262777

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H63O11P/c1-3-5-7-8-9-10-11-12-18-22-35(40)46-29(27-45-47(41,42)43)26-44-34(39)21-17-14-13-16-20-30-31(33(38)25-32(30)37)24-23-28(36)19-15-6-4-2/h13,16,23-24,28-33,36-38H,3-12,14-15,17-22,25-27H2,1-2H3,(H2,41,42,43)/b16-13+,24-23+/t28-,29+,30+,31+,32-,33+/m0/s1

> <INCHI_KEY>
WFMKDUJQNIJOKO-WEQBBHSSSA-N

> <FORMULA>
C35H63O11P

> <MOLECULAR_WEIGHT>
690.852

> <EXACT_MASS>
690.410799847

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.26522739257052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-(dodecanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
6.455724730333332

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.3432346508645185

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.317900180031836

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6268056457909612

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
183.55490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-(dodecanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0262777

> <GENERIC_NAME>
PA(PGF2alpha/12:0)

$$$$