Mrv1652303302021162D 64 63 0 0 1 0 999 V2000 34.9107 -6.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9496 -7.2727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9884 -6.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9107 -5.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0272 -7.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1995 -8.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7048 -8.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1666 -6.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8811 -7.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5955 -6.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3100 -7.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0245 -6.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7390 -7.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4535 -6.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1679 -7.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8824 -6.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5969 -6.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3113 -7.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0258 -6.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7403 -7.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4548 -6.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1693 -7.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8838 -6.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5982 -7.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3127 -6.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3127 -6.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3390 -8.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0534 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7679 -8.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4824 -8.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1969 -8.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9114 -8.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6259 -8.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3403 -8.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0548 -8.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7693 -8.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4837 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1982 -8.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9127 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6272 -8.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3417 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0561 -8.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7706 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4851 -8.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4851 -9.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0501 -5.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7646 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4790 -5.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1935 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6225 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 -5.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0514 -5.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7659 -5.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4804 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1948 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9093 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6238 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3383 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0528 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7672 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4817 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1962 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1962 -4.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 2 6 1 6 0 0 0 2 7 1 1 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 5 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 2 0 0 0 0 6 44 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 2 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 2 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 2 0 0 0 0 4 63 1 0 0 0 0 M END > <DATABASE_ID> BMDB0010460 > <DATABASE_NAME> bmdb > <SMILES> [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-30,54H,4-6,8-9,11-15,17-18,20-24,31-53H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-/t54-/m0/s1 > <INCHI_KEY> OEJXMJPFOHYSIU-GRLFFVHSSA-N > <FORMULA> C57H100O6 > <MOLECULAR_WEIGHT> 881.4003 > <EXACT_MASS> 880.751990932 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 163 > <JCHEM_AVERAGE_POLARIZABILITY> 114.96319587509322 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > <ALOGPS_LOGP> 10.76 > <JCHEM_LOGP> 19.781951391 > <ALOGPS_LOGS> -8.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.5658679853667286 > <JCHEM_POLAR_SURFACE_AREA> 78.9 > <JCHEM_REFRACTIVITY> 274.4793 > <JCHEM_ROTATABLE_BOND_COUNT> 51 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.29e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0010460 > <GENERIC_NAME> TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] $$$$