Mrv1572004261616032D 80 80 0 0 1 0 999 V2000 1.9972 -12.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3127 -7.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -11.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8044 -7.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -10.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4766 -6.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -10.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9683 -5.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -9.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6405 -4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1323 -4.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -7.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8044 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -7.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9849 -3.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -6.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6571 -2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -5.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 -5.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -4.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5097 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6901 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 -3.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5427 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 1.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4450 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 0.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 1.0463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2263 2.1936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6254 -0.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 0.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 0.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -0.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 2.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -0.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 3.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 0.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 2.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 3.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -0.1011 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 3.3410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.2962 -2.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4931 -4.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -6.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -5.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 -5.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -3.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -4.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -3.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 2.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 0.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 0.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 1.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 1.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 2.6854 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 22 2 0 0 0 0 24 21 1 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 2 0 0 0 0 30 28 1 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 23 1 0 0 0 0 72 27 1 0 0 0 0 73 29 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 > CHEM039321 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)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 > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h14,16-17,19,22-23,27,29,39,42-47,50-53H,3-13,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b16-14+,19-17+,23-22+,29-27+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > SCBKOAYZQVRLFT-WGWWOVMISA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 108.17074149467084 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.80 > 10.090215222000001 > -5.34 > 0 > 1 > -3 > 1.9166523982541963 > 1.0756803498303955 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.38e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:3(5Z,8Z,11Z)/18:1(11Z)) $$$$