Mrv1652303062020222D          

 57 57  0  0  0  0            999 V2000
 9811.4329 9802.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.7216 9803.0201    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9810.0124 9802.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9809.3032 9803.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9807.8846 9803.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9811.1321 9803.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.3132 9803.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9812.8492 9801.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9814.2696 9802.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9814.2696 9804.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9813.5602 9803.0208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9813.5602 9803.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9812.8505 9804.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9812.1407 9803.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9804.3236 9802.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9803.6093 9803.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.8951 9802.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.1810 9803.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9801.4666 9802.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.7523 9803.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.0382 9802.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9799.3241 9803.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9798.6099 9802.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.8956 9803.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.1815 9802.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9795.7533 9802.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009781

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38-,39-,40+,41-,42-,43-/m1/s1

> <INCHI_KEY>
NEXFZIYXCPIHEF-BHIZUYRXSA-N

> <FORMULA>
C43H83O13P

> <MOLECULAR_WEIGHT>
839.098

> <EXACT_MASS>
838.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.62420033467325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
9.88319322

> <ALOGPS_LOGS>
-6.04

> <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>
219.76980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009781

> <GENERIC_NAME>
PI(16:0/18:0)

$$$$