Mrv1652305052017402D          

 38 38  0  0  0  0            999 V2000
 9877.4857 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9876.7743 9869.0616    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9876.0651 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9875.3558 9869.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9874.6465 9868.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9873.9371 9869.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9874.6465 9867.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.1848 9869.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9876.3659 9869.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9021 9867.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9880.3226 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.4857 9870.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9021 9871.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9880.3226 9870.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9034 9868.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9879.6132 9869.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9879.6132 9869.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9878.9034 9870.2916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9878.1936 9869.8819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9878.1936 9869.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9873.2287 9868.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9872.5183 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9872.5183 9869.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9871.8041 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9871.0897 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9870.3756 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9869.6613 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9868.9470 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9868.2329 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9867.5185 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9866.8041 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9866.0899 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9865.3757 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9864.6614 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9863.9471 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9863.2329 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9862.5186 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9861.8045 9868.6650    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
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109674

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22+,23-,24-,25-/m1/s1

> <INCHI_KEY>
UOXRPRZMAROFPH-OAOCPRPWSA-N

> <FORMULA>
C25H49O12P

> <MOLECULAR_WEIGHT>
572.6231

> <EXACT_MASS>
572.296163544

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.27900134241446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.0730019876666663

> <ALOGPS_LOGS>
-3.44

> <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>
136.97639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109674

> <GENERIC_NAME>
LysoPI(16:0/0:0)

$$$$