Mrv1572004261619582D          

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    4.6354    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040268

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)O[C@]([H])(CO)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C29H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h3-4,6-7,9-10,12-13,15-16,18-19,28,31H,2,5,8,11,14,17,20-27,30H2,1H3,(H,33,34)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+/t28-/m1/s1

> <INCHI_KEY>
FQPLXQPTXKRVQH-JFFCLAFASA-N

> <FORMULA>
C29H48NO7P

> <MOLECULAR_WEIGHT>
553.677

> <EXACT_MASS>
553.316839888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.12535304320515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.914880835327011

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.57926965238397

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175844

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
160.92010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-hydroxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))

$$$$