Mrv1652310031619532D          

 82 82  0  0  1  0            999 V2000
    3.3774    7.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3716    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7480    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9039    6.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    6.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2802    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4361    7.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    6.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8125    8.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0330    8.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8770    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0975    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5652    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6298    4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0061    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2266    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138    5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6029    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7588    6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1352    6.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911    7.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556   10.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997    9.4325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4847    8.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    8.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7215   13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9114   13.1938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9916   12.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3713   12.5701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4515   11.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6413   11.7906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8611    8.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8879    7.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2616   13.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6413   13.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8017   12.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5611   12.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7215   10.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4810   11.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4470   12.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2643    8.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1352   10.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8234    8.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1012   11.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911   11.3229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    6.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9684    9.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    8.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    4.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4738    7.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    3.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1620    5.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    2.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0330    4.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461    3.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4738    3.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5761    9.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   13.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1012   13.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2616   11.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1814   12.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9114   11.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312   11.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009892

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,41,44-49,52-56H,3-10,15-16,21-22,27-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
QHBRUOXPFCBKKZ-WJIWBGPFSA-N

> <FORMULA>
C49H83O13P

> <MOLECULAR_WEIGHT>
911.164

> <EXACT_MASS>
910.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.3277326019439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
10.379075270000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
254.0754000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009892

> <GENERIC_NAME>
PI(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

$$$$