Mrv1572004261615192D 76 76 0 0 1 0 999 V2000 3.4057 9.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 5.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 9.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0846 5.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 8.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 4.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 7.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2485 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7403 3.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 6.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 5.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 4.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 4.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4290 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 1.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6094 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -4.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -4.2968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8395 -3.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 -6.1456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6959 -4.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -6.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -6.3095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3312 -4.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -2.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -4.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -6.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -4.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -7.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -5.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -7.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -6.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -3.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -5.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -3.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -6.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -6.4734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 3.9363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 1.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 -0.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 1.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 0.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 0.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -3.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -5.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -6.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -4.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -5.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -5.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -7.1291 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 1 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 2 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 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 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 43 51 1 6 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 62 17 1 0 0 0 0 63 18 1 0 0 0 0 64 19 1 0 0 0 0 65 21 1 0 0 0 0 66 22 1 0 0 0 0 67 24 1 0 0 0 0 68 28 1 0 0 0 0 69 30 1 0 0 0 0 39 70 1 6 0 0 0 71 42 1 0 0 0 0 43 72 1 1 0 0 0 73 44 1 0 0 0 0 74 45 1 0 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 M END > CHEM039160 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC > InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21-22,24,28,30,39,42-47,50-54H,3-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b19-17+,21-18+,24-22+,30-28+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > UAMKTZVXBAQZPT-UARMILSFSA-N > C47H83O13P > 887.142 > 886.557129731 > 9 > 144 > 103.26538239106284 > 0 > 6 > 0 > 0 > [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.46 > 10.213781253333337 > -6.34 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462030662 > -3.6458130204247565 > 209.50999999999996 > 242.6402000000001 > 40 > 0 > 4.08e-04 g/l > (2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(18:1(9Z)/20:3(5Z,8Z,11Z)) $$$$