HMDB0061695
  Mrv1652310211922532D          

 38 38  0  0  0  0            999 V2000
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 9874.0688 9867.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9873.3596 9867.3683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9872.6503 9867.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9873.3596 9866.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9875.8976 9868.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9875.0788 9868.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.6147 9866.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9879.0350 9867.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9876.1984 9869.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.6147 9869.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9879.0350 9869.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.6160 9867.3664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9878.3257 9868.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9877.6160 9869.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9876.9062 9868.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9876.9062 9867.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9871.9420 9867.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9871.2317 9867.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9871.2317 9868.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9870.5176 9867.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9869.8033 9867.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9869.0893 9867.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9866.2325 9867.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9865.5182 9867.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9864.8041 9867.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9864.0900 9867.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9863.3758 9867.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9862.6616 9867.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9860.5193 9867.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  2  0  0  0  0
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  5  7  1  6  0  0  0
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  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061695

> <DATABASE_NAME>
hmdb

> <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

> <HMDB_ID>
HMDB0061695

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

> <SYNONYMS>
1-Hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol); PI(16:0/0:0)

$$$$
