Mrv1652305062021392D          

 40 40  0  0  0  0            999 V2000
 9941.3874 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.6761 9932.9585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9939.9670 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2577 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9932.5513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8393 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.0866 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.2678 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.3874 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9935.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8051 9932.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9932.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9933.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8051 9934.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9933.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9932.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1309 9932.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9933.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7065 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.9922 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2781 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5639 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8497 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1356 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4213 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7070 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.9928 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.2787 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.5645 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.8503 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.1361 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9926.4218 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9925.7078 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.9936 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.2793 9932.5619    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
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 10  1  1  0  0  0
 16 11  1  6  0  0  0
 17 14  1  1  0  0  0
 18 13  1  6  0  0  0
 19 12  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109692

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=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/C27H53O12P/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/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
MXAFDFDAIFZFET-CZDOQZASSA-N

> <FORMULA>
C27H53O12P

> <MOLECULAR_WEIGHT>
600.6763

> <EXACT_MASS>
600.327463672

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.65970811029285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.962139317666667

> <ALOGPS_LOGS>
-4.06

> <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>
146.17839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109692

> <GENERIC_NAME>
LysoPI(18:0/0:0)

$$$$