Mrv0541 02241223072D 67 66 0 0 1 0 999 V2000 40.8512 -12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.1368 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4223 -12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7078 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7078 -14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9934 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2789 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5644 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8499 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1355 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4210 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7065 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9921 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2776 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5631 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8487 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1342 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4197 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7052 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9908 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2763 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5618 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8474 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1329 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4184 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7039 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9895 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5605 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8461 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5657 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2802 -12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.9947 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9947 -14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7091 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4236 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1381 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8525 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5670 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2815 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9960 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7104 -13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4249 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4249 -12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7104 -11.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7104 -10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9960 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9960 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2815 -9.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8512 -12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5657 -11.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2802 -12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5657 -10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2802 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2802 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9947 -9.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9947 -8.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7091 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7091 -7.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4236 -6.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1381 -7.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1381 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4236 -8.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4236 -9.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7091 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7091 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9947 -10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 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 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 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 1 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 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 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 1 50 1 6 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > <DATABASE_ID> YMDB01304 > <DATABASE_NAME> YMDB > <SMILES> CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-23-20-17-14-11-8-5-2/h20-21,23-24,58H,4-19,22,25-57H2,1-3H3/b23-20-,24-21-/t58-/m1/s1 > <INCHI_KEY> WHDLBYNKZGCHCE-GMFCVOFDSA-N > <FORMULA> C61H114O6 > <MOLECULAR_WEIGHT> 943.5543 > <EXACT_MASS> 942.86154138 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 127.64344846043646 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl hexacosanoate > <ALOGPS_LOGP> 10.78 > <JCHEM_LOGP> 22.645991021 > <ALOGPS_LOGS> -8.07 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366706 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 289.5335 > <JCHEM_ROTATABLE_BOND_COUNT> 58 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.06e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl hexacosanoate > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01304 > <GENERIC_NAME> TG(16:1(9Z)/16:1(9Z)/26:0) > <SYNONYMS> 1-palmitoleoyl-2-palmitoleoyl-3-hexacosanoyl-glycerol; TAG(16:1/16:1/26:0); TAG(16:1n7/16:1n7/26:0); TAG(16:1w7/16:1w7/26:0); TAG(58:2); TG(16:1/16:1/26:0); TG(16:1n7/16:1n7/26:0); TG(16:1w7/16:1w7/26:0); TG(58:2); Tracylglycerol(16:1/16:1/26:0); Tracylglycerol(16:1n7/16:1n7/26:0); Tracylglycerol(16:1w7/16:1w7/26:0); Tracylglycerol(58:2); Triacylglycerol; Triglyceride $$$$