Mrv0541 02231221092D 45 44 0 0 1 0 999 V2000 24.9626 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2875 -3.8314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6124 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6378 -3.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9373 -3.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7607 -4.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8753 -4.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0767 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7912 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5056 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2201 -3.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9346 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6491 -3.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3636 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0780 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7925 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5070 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2214 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9359 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6504 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3649 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0794 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7938 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5083 -3.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2228 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2228 -2.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9001 -5.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3291 -5.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0436 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7580 -5.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4726 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1870 -5.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9015 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6160 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3304 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0449 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7594 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4739 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1884 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9028 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6173 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3318 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0462 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0462 -5.8486 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 2 7 1 1 0 0 0 9 8 1 0 0 0 0 10 9 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 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 5 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 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 2 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 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 2 0 0 0 0 6 44 1 0 0 0 0 M END > <DATABASE_ID> M2MDB001515 > <DATABASE_NAME> M2MDB > <SMILES> [H][C@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40H,3-12,17-36H2,1-2H3/b15-13-,16-14-/t37-/m0/s1 > <INCHI_KEY> JQTCHIYVEDEVBR-ZHDGQSQGSA-N > <FORMULA> C39H72O5 > <MOLECULAR_WEIGHT> 620.986 > <EXACT_MASS> 620.537975414 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 80.5399670974212 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate > <ALOGPS_LOGP> 10.25 > <JCHEM_LOGP> 13.057525128666665 > <ALOGPS_LOGS> -7.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.577784010572557 > <JCHEM_PKA_STRONGEST_BASIC> -2.983477273775563 > <JCHEM_POLAR_SURFACE_AREA> 72.83 > <JCHEM_REFRACTIVITY> 188.33610000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.26e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,2-divaccenoyl-rac-glycerol > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB21106 > <GENERIC_NAME> 1,2-Diacyl-sn-glycerol (dioctadec-11-enoyl, n-C18:1) $$$$