Mrv1652303252017122D          

 61 60  0  0  1  0            999 V2000
   21.8876   -3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2126   -3.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5374   -3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5628   -3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8622   -3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6857   -4.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2379   -3.1936    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8481   -2.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6277   -3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9130   -2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5881   -3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2632   -2.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9384   -3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8003   -4.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5762   -2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8395   -2.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6512   -2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4305   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1450   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5740   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7175   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8609   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5754   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2899   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0043   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7188   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4333   -3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1477   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1477   -2.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2540   -4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3974   -4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5409   -4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6843   -4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3989   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0563   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6809   -2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9516   -3.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
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 24 23  2  0  0  0  0
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 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
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 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
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 55 56  1  0  0  0  0
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 61 58  1  0  0  0  0
 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096779

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,41-42,45H,3-10,15-16,20,23,25-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-/t41-,42+/m0/s1

> <INCHI_KEY>
MNFWVBORUCVGSB-BLNJBFDNSA-N

> <FORMULA>
C44H78O13P2

> <MOLECULAR_WEIGHT>
877.0298

> <EXACT_MASS>
876.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.27187686998104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
11.671289194666667

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
239.3708000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096779

> <GENERIC_NAME>
PGP(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

$$$$