Mrv1652310031619532D          

 78 78  0  0  1  0            999 V2000
   23.1434    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   10.4743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2842    8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   14.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.6802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0447   13.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   13.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6322   13.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   13.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9987    9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   15.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   15.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   13.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   13.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   12.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447   12.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   13.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   12.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   12.5368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   15.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   14.6802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4572   13.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   13.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   12.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   13.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009890

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,39,42-47,50-54H,3-10,15-16,20,24-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-,23-22-/t39-,42?,43-,44?,45-,46?,47-/m1/s1

> <INCHI_KEY>
QZQRJBQFCRWEDG-HBXPTHQHSA-N

> <FORMULA>
C47H81O13P

> <MOLECULAR_WEIGHT>
885.126

> <EXACT_MASS>
884.541479666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.61977335034973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
9.851859596666667

> <ALOGPS_LOGS>
-6.22

> <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>
243.75680000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009890

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

$$$$