Mrv0541 02231221062D 41 40 0 0 1 0 999 V2000 25.6177 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9426 -4.7042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2675 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2929 -4.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5924 -4.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4158 -5.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5304 -5.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1609 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8754 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5899 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3043 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0188 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7333 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4477 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1622 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8767 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5911 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3056 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0200 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7345 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4490 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1634 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8779 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8779 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9843 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6988 -5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4133 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1277 -5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8422 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5567 -5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2711 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9856 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7001 -5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4145 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1290 -5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8435 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5579 -5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2724 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9869 -5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7013 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7013 -6.7213 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 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 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 1 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 5 1 0 0 0 0 23 24 2 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 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 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 6 1 0 0 0 0 40 41 2 0 0 0 0 M END > <DATABASE_ID> M2MDB001513 > <DATABASE_NAME> M2MDB > <SMILES> [H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/t33-/m0/s1 > <INCHI_KEY> HSQHRRHRYJNSOC-DWCRPSDDSA-N > <FORMULA> C35H64O5 > <MOLECULAR_WEIGHT> 564.8797 > <EXACT_MASS> 564.475375158 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 72.16445525779314 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (9Z)-hexadec-9-enoate > <ALOGPS_LOGP> 9.63 > <JCHEM_LOGP> 11.279250468666666 > <ALOGPS_LOGS> -7.57 > <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> 169.9321 > <JCHEM_ROTATABLE_BOND_COUNT> 32 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.51e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> diacylglycerol > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB21104 > <GENERIC_NAME> 1,2-Diacyl-sn-glycerol (dihexadec-9-enoyl, n-C16:1) $$$$