Mrv0541 02241201412D          

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   25.2599   -9.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.6101   -9.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9096   -9.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8954   -8.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9603   -8.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6354   -9.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011478

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,12-13,22,25H,2-5,8,11,14-21,24H2,1H3,(H,27,28)/b7-6-,10-9-,13-12-/t22-/m1/s1

> <INCHI_KEY>
QYXNIRQICOBIAE-CSLWLMPESA-N

> <FORMULA>
C23H42NO7P

> <MOLECULAR_WEIGHT>
475.5558

> <EXACT_MASS>
475.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.301026491126066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.333233815327011

> <ALOGPS_LOGS>
-5.06

> <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>
129.9643

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011478

> <GENERIC_NAME>
LysoPE(0:0/18:3(6Z,9Z,12Z))

$$$$