Mrv1652303062020222D          

 59 59  0  0  0  0            999 V2000
 9743.0349 9734.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9742.3238 9734.6347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9741.6146 9734.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9740.9054 9734.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9739.4871 9734.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9742.7343 9735.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9741.9154 9735.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9744.4512 9733.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9745.8712 9734.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9743.0349 9735.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9745.8712 9735.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9745.1621 9734.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9745.1621 9735.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9738.7422 9733.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 40  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009850

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1

> <INCHI_KEY>
JTPRPYYVVJBCFF-KCTNQGFXSA-N

> <FORMULA>
C45H79O13P

> <MOLECULAR_WEIGHT>
859.088

> <EXACT_MASS>
858.525829602

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.3590778802336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
9.324643923333337

> <ALOGPS_LOGS>
-6.07

> <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>
233.43820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009850

> <GENERIC_NAME>
PI(18:2(9Z,12Z)/18:2(9Z,12Z))

$$$$