Mrv2104 06072104222D 76 77 0 0 0 0 999 V2000 10.7250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9625 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -14.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -15.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7250 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4875 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -15.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6500 -15.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -15.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 7 63 1 0 0 0 0 8 64 1 0 0 0 0 9 71 1 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 12 72 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 49 1 0 0 0 0 38 50 1 0 0 0 0 39 40 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 2 0 0 0 0 41 47 1 0 0 0 0 42 46 2 0 0 0 0 42 48 1 0 0 0 0 43 59 2 0 0 0 0 44 60 2 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 47 61 2 0 0 0 0 48 62 2 0 0 0 0 49 69 1 0 0 0 0 50 70 1 0 0 0 0 51 53 2 0 0 0 0 51 61 1 0 0 0 0 52 54 2 0 0 0 0 52 62 1 0 0 0 0 53 67 1 0 0 0 0 54 68 1 0 0 0 0 55 63 1 0 0 0 0 55 65 1 0 0 0 0 56 64 1 0 0 0 0 56 66 1 0 0 0 0 57 65 1 0 0 0 0 57 71 1 0 0 0 0 58 66 1 0 0 0 0 58 72 1 0 0 0 0 63 67 2 0 0 0 0 64 68 2 0 0 0 0 65 75 1 6 0 0 0 66 76 1 6 0 0 0 67 71 1 0 0 0 0 68 72 1 0 0 0 0 69 73 2 0 0 0 0 69 75 1 0 0 0 0 70 74 2 0 0 0 0 70 76 1 0 0 0 0 M END > PHUB000367 > phytohub > CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 > InChI=1/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/s2 > XACHQDDXHDTRLX-QPGPVSIENA-N > C72H116O4 > 1045.716 > 1044.887362215 > 2 > 192 > 0.0 > 142.50685889272052 > 0 > 0 > 0 > 0 > (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate > 11.01 > 22.192751850666667 > -7.23 > 0 > 0 > 2 > 0 > -6.741231015513359 > 52.60000000000001 > 342.1336000000001 > 42 > 0 > 6.15e-05 g/l > physalien > 0 $$$$