Mrv0541 02231223332D          

 50 49  0  0  1  0            999 V2000
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   20.7027   -4.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.3382   -3.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4031   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0782   -4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7533   -3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2904   -5.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6353   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4932   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9222   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0656   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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M  END
> <DATABASE_ID>
HMDB0009415

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,37H,3-4,6,8-10,12,14-15,18,21-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,17-16-,20-19-/t37-/m1/s1

> <INCHI_KEY>
LQJWFCHOVXTPBY-ITHHLQSFSA-N

> <FORMULA>
C39H70NO8P

> <MOLECULAR_WEIGHT>
711.9488

> <EXACT_MASS>
711.483904733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.09668806812074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
9.892366062470089

> <ALOGPS_LOGS>
-6.89

> <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>
204.6723000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0009415

> <GENERIC_NAME>
PE(20:4(8Z,11Z,14Z,17Z)/14:0)

> <SYNONYMS>
1-Eicsoate; 1-Eicsoatetraenoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine; 1-Eicsoic acid; GPEtn(20:4/14:0); GPEtn(20:4n3/14:0); GPEtn(20:4w3/14:0); GPEtn(34:4); PE(20:4/14:0); PE(20:4n3/14:0); PE(20:4w3/14:0); PE(34:4); Phophatidylethanolamine(20:4/14:0); Phophatidylethanolamine(20:4n3/14:0); Phophatidylethanolamine(20:4w3/14:0); Phophatidylethanolamine(34:4)

$$$$