Mrv0541 02231222552D 48 47 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 10.9001 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3291 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0436 -6.7227 0.0000 C 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 14.4726 -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 15.9015 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6160 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3304 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0449 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7594 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4739 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1884 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9028 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6173 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3318 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0462 -7.1351 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 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 6 47 1 0 0 0 0 M END > <DATABASE_ID> YMDB14076 > <DATABASE_NAME> YMDB > <SMILES> [H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15,35H,3-9,11,14,16-34,38H2,1-2H3,(H,41,42)/b12-10-,15-13-/t35-/m1/s1 > <INCHI_KEY> JGQVWZNLIZVDPN-GWOLXUBNSA-N > <FORMULA> C37H70NO8P > <MOLECULAR_WEIGHT> 687.9274 > <EXACT_MASS> 687.483904733 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 82.29332208370923 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2-aminoethoxy)[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid > <ALOGPS_LOGP> 7.89 > <JCHEM_LOGP> 9.727072045803425 > <ALOGPS_LOGS> -6.83 > <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> 193.23710000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 37 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.02e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-aminoethoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB14076 > <GENERIC_NAME> PE(14:1(9Z)/18:1(11Z)) $$$$