Mrv1652303252017142D          

 61 60  0  0  1  0            999 V2000
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   20.6857   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8481   -2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9130   -2.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5881   -3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2885   -3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1477   -2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2540   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3989   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8278   -4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0563   -3.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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 11 10  1  0  0  0  0
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  2 14  1  1  0  0  0
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 12 17  1  1  0  0  0
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 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096805

> <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/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O13P2/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/h6,8,12,14,17-19,21-22,24,28,30,41-42,45H,3-5,7,9-11,13,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b8-6-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1

> <INCHI_KEY>
SRIWPYORGLVDRC-ALASHDNDSA-N

> <FORMULA>
C44H76O13P2

> <MOLECULAR_WEIGHT>
875.014

> <EXACT_MASS>
874.476115542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.97120944596179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
11.309367538

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206143698788

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964147385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
240.4874000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096805

> <GENERIC_NAME>
PGP(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

$$$$