Mrv0541 02231223552D          

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M  END
> <DATABASE_ID>
HMDB0009725

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h18,20,47H,3-17,19,21-46,50H2,1-2H3,(H,53,54)/b20-18-/t47-/m1/s1

> <INCHI_KEY>
GNOYNFDFCPWLJO-KDNXRFBZSA-N

> <FORMULA>
C49H96NO8P

> <MOLECULAR_WEIGHT>
858.2622

> <EXACT_MASS>
857.687355565

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
109.72023230188957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
15.423817682470087

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
247.33250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetracosanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0009725

> <GENERIC_NAME>
PE(24:0/20:1(11Z))

> <SYNONYMS>
1-Lignoceroyl-2-eicosenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/20:1); GPEtn(24:0/20:1n9); GPEtn(24:0/20:1w9); GPEtn(44:1); PE(24:0/20:1); PE(24:0/20:1n9); PE(24:0/20:1w9); PE(44:1); Phophatidylethanolamine(24:0/20:1); Phophatidylethanolamine(24:0/20:1n9); Phophatidylethanolamine(24:0/20:1w9); Phophatidylethanolamine(44:1)

$$$$