Mrv1652303302022062D 68 67 0 0 1 0 999 V2000 32.3257 -7.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3646 -7.6577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4034 -7.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3257 -5.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4422 -7.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6145 -8.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1198 -8.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5816 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2961 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0105 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7250 -7.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4395 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1540 -7.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8685 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5829 -7.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2974 -7.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0119 -7.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7263 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4408 -7.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1553 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8698 -7.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5843 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2988 -7.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0132 -7.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7277 -7.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7277 -6.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7540 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4684 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1829 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8974 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6118 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3264 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0408 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7553 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4698 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1843 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8987 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6132 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3277 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0422 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7567 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4711 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1856 -8.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9001 -9.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9001 -10.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6072 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3216 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0361 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7506 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4651 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1796 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8940 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6085 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3230 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0374 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7519 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4664 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1809 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8954 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6098 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3243 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0388 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7532 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4678 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1822 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8967 -5.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6112 -5.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6112 -4.7555 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 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 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 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 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 4 1 0 0 0 0 67 68 2 0 0 0 0 M END > <DATABASE_ID> CDB002865 > <DATABASE_NAME> CDB > <SMILES> [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h25-28,32-33,58H,4-24,29-31,34-57H2,1-3H3/b28-25-,32-26-,33-27-/t58-/m1/s1 > <INCHI_KEY> TUJAWJCRCOOMQU-MPSDTBBVSA-N > <FORMULA> C61H112O6 > <MOLECULAR_WEIGHT> 941.5384 > <EXACT_MASS> 940.845891316 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 179 > <JCHEM_AVERAGE_POLARIZABILITY> 126.02339695239448 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate > <ALOGPS_LOGP> 10.80 > <JCHEM_LOGP> 22.284069364333334 > <ALOGPS_LOGS> -8.16 > <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> 290.6501 > <JCHEM_ROTATABLE_BOND_COUNT> 57 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.47e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB002865 > <GENERIC_NAME> TG(22:1(13Z)/18:1(9Z)/18:1(9Z)) $$$$