1,2-didodecanoyl-sn-glycerol DG(12:0/12:0/0:0) Mrv1652307071619092D 33 32 0 0 1 0 999 V2000 24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8630 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 0 0 0 0 8 9 2 0 0 0 0 8 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 1 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 21 6 1 0 0 0 0 21 22 2 0 0 0 0 21 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 29 1 0 0 0 0 29 30 1 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 M END > <DATABASE_ID> YMDB12708 > <DATABASE_NAME> YMDB > <SMILES> [H][C@@](CO)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m1/s1 > <INCHI_KEY> OQQOAWVKVDAJOI-RUZDIDTESA-N > <FORMULA> C27H52O5 > <MOLECULAR_WEIGHT> 456.708 > <EXACT_MASS> 456.381474774 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 58.96168122688662 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate > <ALOGPS_LOGP> 8.19 > <JCHEM_LOGP> 8.446544461999999 > <ALOGPS_LOGS> -6.83 > <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> 130.8909 > <JCHEM_ROTATABLE_BOND_COUNT> 26 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.80e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB12708 > <GENERIC_NAME> DG(12:0/12:0/0:0) $$$$