2-14-methylpentadecanoyl-sn-glycerol MG(0:0/i-16:0/0:0) Mrv1652303032023422D 24 23 0 0 0 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 0 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 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 13.1489 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4347 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7206 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7206 -7.7327 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 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 8 6 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > <DATABASE_ID> FDB044874 > <DATABASE_NAME> foodb > <SMILES> [H]C(CO)(CO)OC(=O)CCCCCCCCCCCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C19H38O4/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-19(22)23-18(15-20)16-21/h17-18,20-21H,3-16H2,1-2H3 > <INCHI_KEY> ITYNPYUDZAXHPL-UHFFFAOYSA-N > <FORMULA> C19H38O4 > <MOLECULAR_WEIGHT> 330.509 > <EXACT_MASS> 330.277009704 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 61 > <JCHEM_AVERAGE_POLARIZABILITY> 41.8443497735241 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1,3-dihydroxypropan-2-yl 14-methylpentadecanoate > <ALOGPS_LOGP> 5.58 > <JCHEM_LOGP> 4.9244903110000005 > <ALOGPS_LOGS> -4.59 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.979619369539545 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.278372843553583 > <JCHEM_PKA_STRONGEST_BASIC> -2.9827691981262365 > <JCHEM_POLAR_SURFACE_AREA> 66.75999999999999 > <JCHEM_REFRACTIVITY> 94.05509999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.48e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3-dihydroxypropan-2-yl 14-methylpentadecanoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB044874 > <GENERIC_NAME> MG(0:0/i-16:0/0:0) $$$$