Mrv1652305052017402D          

 40 40  0  0  0  0            999 V2000
 9941.4343 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.7183 9932.9557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9940.0045 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2906 9932.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5767 9932.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8628 9932.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5767 9931.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.1315 9933.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.3073 9933.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8600 9931.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2896 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.4343 9934.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8600 9935.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2896 9934.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8613 9932.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5757 9932.9564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5757 9933.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8613 9934.1937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.1468 9933.7813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.1468 9932.9564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1484 9932.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4355 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4355 9933.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7214 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9935.0073 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2932 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5790 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8649 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1508 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4367 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7225 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.8975 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.1834 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.4693 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.7551 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.0410 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9925.6128 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.8987 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.1846 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
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  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109673

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)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/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
UGDOFRYHDCDVHD-FRWBGTIISA-N

> <FORMULA>
C27H51O12P

> <MOLECULAR_WEIGHT>
598.6604

> <EXACT_MASS>
598.311813608

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.83437910223677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6002176609999994

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972873329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408406524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
147.295

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109673

> <GENERIC_NAME>
LysoPI(18:1(9Z)/0:0)

$$$$