Mrv0541 02231222552D 44 43 0 0 1 0 999 V2000 24.9626 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2875 -5.9431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6124 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6378 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9373 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7607 -6.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3128 -5.5534 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.9231 -4.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7026 -6.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 -5.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6631 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3382 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0133 -5.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8753 -6.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9346 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6490 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3635 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0780 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7925 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5070 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2214 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9359 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6504 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3648 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0793 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7938 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5083 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2228 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2228 -4.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7580 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4725 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1870 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9014 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6160 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3304 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0449 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7594 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4738 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1883 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9028 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6172 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3318 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0462 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0462 -7.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 5 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 6 1 0 0 0 0 43 44 2 0 0 0 0 M END > <DATABASE_ID> YMDB14050 > <DATABASE_NAME> YMDB > <SMILES> [H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCC > <INCHI_IDENTIFIER> InChI=1S/C33H62NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31H,3-8,13-30,34H2,1-2H3,(H,37,38)/b11-9-,12-10-/t31-/m1/s1 > <INCHI_KEY> NMAFIXDXWCNTFK-HFQSORNJSA-N > <FORMULA> C33H62NO8P > <MOLECULAR_WEIGHT> 631.821 > <EXACT_MASS> 631.421304477 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 74.06435682874206 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-aminoethoxy)[(2R)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid > <ALOGPS_LOGP> 6.86 > <JCHEM_LOGP> 7.948797385803423 > <ALOGPS_LOGS> -6.41 > <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> 174.8331 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.47e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-aminoethoxy(2R)-2,3-bis[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB14050 > <GENERIC_NAME> PE(14:1(9Z)/14:1(9Z)) $$$$