Mrv0541 02231223162D          

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M  END
> <DATABASE_ID>
HMDB0009156

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,39H,3-4,6,8-10,12,14-16,18,20-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,19-17-/t39-/m1/s1

> <INCHI_KEY>
NTINXHSINBZQGH-OLWDQJIWSA-N

> <FORMULA>
C41H76NO8P

> <MOLECULAR_WEIGHT>
742.0178

> <EXACT_MASS>
741.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.64071035001537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.77

> <JCHEM_LOGP>
11.143425049136754

> <ALOGPS_LOGS>
-7.05

> <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>
212.75770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0009156

> <GENERIC_NAME>
PE(18:3(9Z,12Z,15Z)/18:0)

> <SYNONYMS>
1-a-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; 1-alpha-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; GPEtn(18:3/18:0); GPEtn(18:3n3/18:0); GPEtn(18:3w3/18:0); GPEtn(36:3); PE(18:3/18:0); PE(18:3n3/18:0); PE(18:3w3/18:0); PE(36:3); Phophatidylethanolamine(18:3/18:0); Phophatidylethanolamine(18:3n3/18:0); Phophatidylethanolamine(18:3w3/18:0); Phophatidylethanolamine(36:3)

$$$$