Mrv1572004261615522D 80 80 0 0 1 0 999 V2000 3.7125 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -8.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -8.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -11.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -10.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7125 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -8.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -11.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -11.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -11.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -12.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -12.5289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7586 -12.5289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3000 -10.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -8.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -10.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -11.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -11.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -13.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 -11.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -13.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -12.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -13.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -12.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -9.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -11.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -9.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -12.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -12.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -12.5289 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -12.5289 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -6.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -3.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -3.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -5.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -5.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -6.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -9.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -10.8789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -12.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -12.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -13.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -12.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -13.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 2 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 14 1 0 0 0 0 67 16 1 0 0 0 0 68 17 1 0 0 0 0 69 19 1 0 0 0 0 70 22 1 0 0 0 0 71 24 1 0 0 0 0 72 28 1 0 0 0 0 73 30 1 0 0 0 0 39 74 1 6 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 78 45 1 0 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > CHEM039280 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h14,16-17,19,22,24,28,30,39,42-47,50-53H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b16-14+,19-17+,24-22+,30-28+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > VMUXJCJTANDNLJ-FVDCQCDTSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 107.8755560774413 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.80 > 10.090215222000001 > -5.34 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.39e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(11Z)/20:3(5Z,8Z,11Z)) $$$$