Mrv0541 02241223082D 71 70 0 0 1 0 999 V2000 42.0374 16.8453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.3230 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6085 16.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.8940 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8940 15.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1796 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4651 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7506 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0362 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3217 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6072 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8927 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1783 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4638 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7493 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0349 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3204 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6059 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8914 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1770 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4625 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7519 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4664 16.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.1809 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1809 15.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8953 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6098 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3243 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0387 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7532 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4677 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1822 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8966 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6111 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3256 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0400 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7545 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4690 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1835 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8979 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6124 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3269 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0413 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7558 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4703 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1848 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8992 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6137 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3282 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0426 16.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0374 17.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.7519 18.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4664 17.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.7519 18.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4664 19.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4664 20.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1809 20.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1809 21.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8953 21.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8953 22.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6098 23.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3243 22.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3243 21.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6098 21.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6098 20.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8953 20.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8953 19.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1809 18.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1809 18.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8953 17.6703 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 1 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 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 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 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 49 50 1 0 0 0 0 50 51 1 0 0 0 0 1 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 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 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 M END > <DATABASE_ID> YMDB01314 > <DATABASE_NAME> YMDB > <SMILES> CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h27,37,62H,4-26,28-36,38-61H2,1-3H3/b37-27-/t62-/m1/s1 > <INCHI_KEY> OKYMBKPTYIWSSQ-XBHONLJASA-N > <FORMULA> C65H124O6 > <MOLECULAR_WEIGHT> 1001.6765 > <EXACT_MASS> 1000.9397917 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 138.1914714352327 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate > <ALOGPS_LOGP> 10.68 > <JCHEM_LOGP> 24.78618733766666 > <ALOGPS_LOGS> -7.96 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.565867985366683 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 306.82089999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 63 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.11e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01314 > <GENERIC_NAME> TG(18:0/18:1(9Z)/26:0) > <SYNONYMS> 1-stearoyl-2-oleoyl-3-hexacosanoyl-glycerol; TAG(18:0/18:1/26:0); TAG(18:0/18:1n9/26:0); TAG(18:0/18:1w9/26:0); TAG(62:1); TG(18:0/18:1/26:0); TG(18:0/18:1n9/26:0); TG(18:0/18:1w9/26:0); TG(62:1); Tracylglycerol(18:0/18:1/26:0); Tracylglycerol(18:0/18:1n9/26:0); Tracylglycerol(18:0/18:1w9/26:0); Tracylglycerol(62:1); Triacylglycerol; Triglyceride $$$$