Mrv1652304052016072D 68 67 0 0 1 0 999 V2000 10.9461 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8104 3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0960 3.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0960 4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3815 5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3815 5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6670 6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6670 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9474 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9525 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6618 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3763 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0908 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8052 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5197 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2342 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2381 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9487 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5236 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8091 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3776 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0947 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0921 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3802 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 3.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6657 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9512 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8078 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 7.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2368 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3789 5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2368 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9499 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5223 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6644 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3815 7.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 -0.2803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.9525 8.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8065 1.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.0934 7.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 2 0 0 0 0 24 21 2 0 0 0 0 25 22 1 0 0 0 0 26 25 1 0 0 0 0 27 26 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 23 1 0 0 0 0 32 24 1 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 35 33 1 0 0 0 0 36 32 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 47 1 0 0 0 0 51 48 1 0 0 0 0 54 52 1 0 0 0 0 54 53 1 0 0 0 0 55 49 1 0 0 0 0 56 50 1 0 0 0 0 57 51 1 0 0 0 0 58 55 2 0 0 0 0 59 56 2 0 0 0 0 60 57 2 0 0 0 0 61 52 1 0 0 0 0 61 55 1 0 0 0 0 62 53 1 0 0 0 0 62 56 1 0 0 0 0 54 63 1 6 0 0 0 63 57 1 0 0 0 0 64 20 1 0 0 0 0 65 21 1 0 0 0 0 66 23 1 0 0 0 0 67 24 1 0 0 0 0 54 68 1 6 0 0 0 M END > <DATABASE_ID> YMDB01302 > <DATABASE_NAME> YMDB > <SMILES> [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC > <INCHI_IDENTIFIER> InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h20-21,23-24,54H,4-19,22,25-53H2,1-3H3/b23-20-,24-21-/t54-/m1/s1 > <INCHI_KEY> GOLXXQRKCMOJGT-KXSDLMDJSA-N > <FORMULA> C57H106O6 > <MOLECULAR_WEIGHT> 887.4479 > <EXACT_MASS> 886.798941124 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 169 > <JCHEM_AVERAGE_POLARIZABILITY> 118.95669823825565 > <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 docosanoate > <ALOGPS_LOGP> 10.76 > <JCHEM_LOGP> 20.867716361000003 > <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> 271.12949999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 54 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.68e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl docosanoate > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01302 > <GENERIC_NAME> TG(16:1(9Z)/16:1(9Z)/22:0) > <SYNONYMS> 1-palmitoleoyl-2-palmitoleoyl-3-behenoyl-glycerol; TAG(16:1/16:1/22:0); TAG(16:1n7/16:1n7/22:0); TAG(16:1w7/16:1w7/22:0); TAG(54:2); TG(16:1/16:1/22:0); TG(16:1n7/16:1n7/22:0); TG(16:1w7/16:1w7/22:0); TG(54:2); Tracylglycerol(16:1/16:1/22:0); Tracylglycerol(16:1n7/16:1n7/22:0); Tracylglycerol(16:1w7/16:1w7/22:0); Tracylglycerol(54:2); Triacylglycerol; Triglyceride $$$$