Mrv0541 02241223082D 69 68 0 0 1 0 999 V2000 40.1662 10.7139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.3671 10.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7900 10.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9909 10.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7689 11.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4137 9.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6146 10.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0375 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2384 9.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6612 9.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8621 9.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2850 8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4859 8.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9087 8.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1096 8.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5325 8.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7334 8.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1562 7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3571 7.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7800 7.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9809 7.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4037 6.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6046 7.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0275 6.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2284 6.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6512 6.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8521 6.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4759 5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8988 5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3882 9.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1873 9.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4093 8.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8321 8.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.2084 8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4304 7.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2295 7.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4514 6.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2506 6.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4725 5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2716 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4936 4.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9165 4.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1174 4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8954 5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0963 5.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8743 6.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0752 6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8532 7.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7433 11.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5425 11.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7644 10.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1196 11.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9187 11.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4958 12.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2950 11.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8721 12.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6712 12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2483 12.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0474 12.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6246 13.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4026 14.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6035 14.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3815 15.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5824 15.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3604 16.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5613 16.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3393 17.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5402 17.2243 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 67 68 1 0 0 0 0 68 69 1 0 0 0 0 M END > <DATABASE_ID> YMDB01311 > <DATABASE_NAME> YMDB > <SMILES> CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h21,24,26,35,60H,4-20,22-23,25,27-34,36-59H2,1-3H3/b24-21-,35-26-/t60-/m1/s1 > <INCHI_KEY> POFVIKNIZKKIFT-GBSABCOFSA-N > <FORMULA> C63H118O6 > <MOLECULAR_WEIGHT> 971.6074 > <EXACT_MASS> 970.892841508 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 131.86404738933794 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl hexacosanoate > <ALOGPS_LOGP> 10.75 > <JCHEM_LOGP> 23.535128350999997 > <ALOGPS_LOGS> -8.06 > <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> 298.7355 > <JCHEM_ROTATABLE_BOND_COUNT> 60 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.39e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl hexacosanoate > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01311 > <GENERIC_NAME> TG(16:1(9Z)/18:1(9Z)/26:0) > <SYNONYMS> 1-palmitoleoyl-2-oleoyl-3-hexacosanoyl-glycerol; TAG(16:1/18:1/26:0); TAG(16:1n7/18:1n9/26:0); TAG(16:1w7/18:1w9/26:0); TAG(60:2); TG(16:1/18:1/26:0); TG(16:1n7/18:1n9/26:0); TG(16:1w7/18:1w9/26:0); TG(60:2); Tracylglycerol(16:1/18:1/26:0); Tracylglycerol(16:1n7/18:1n9/26:0); Tracylglycerol(16:1w7/18:1w9/26:0); Tracylglycerol(60:2); Triacylglycerol; Triglyceride $$$$