Mrv1572004261615232D 76 76 0 0 1 0 999 V2000 -5.7216 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0089 4.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3632 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 4.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 4.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 2.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3898 2.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 4.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 3.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 4.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9031 4.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 4.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 5.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 5.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 6.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 5.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 7.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 7.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 7.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 7.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 8.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 8.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 8.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 9.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 9.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 9.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 9.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 10.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 11.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 12.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 11.9059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4604 10.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 10.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 11.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 12.0356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3003 11.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 12.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 12.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 12.9339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3096 10.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 10.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 10.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 11.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 10.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 13.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 12.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 14.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 13.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 10.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 13.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 11.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 13.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 13.8321 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.1598 2.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 3.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 5.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4164 5.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 4.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3632 4.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 6.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 11.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 11.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 12.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 11.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 12.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 13.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 13.5755 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 2 0 0 0 0 14 12 2 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 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 1 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 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 11 1 0 0 0 0 63 12 1 0 0 0 0 64 13 1 0 0 0 0 65 14 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 68 19 1 0 0 0 0 69 21 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 > CHEM039171 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O > 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/h11-14,17-19,21,39,42-47,50-54H,3-10,15-16,20,22-38H2,1-2H3,(H,55,56)/b13-11+,14-12+,19-17+,21-18+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > KWLSOMXGJQDEIE-WPUIYGDBSA-N > C47H83O13P > 887.142 > 886.557129731 > 9 > 144 > 101.25020247787776 > 0 > 6 > 0 > 0 > [(2R)-2-[(11E,14E)-icosa-11,14-dienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.31 > 10.213781253333337 > -6.31 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 242.64020000000008 > 40 > 0 > 4.33e-04 g/l > (2R)-2-[(11E,14E)-icosa-11,14-dienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(18:2(9Z,12Z)/20:2(11Z,14Z)) $$$$