Mrv1652310031619522D 74 74 0 0 1 0 999 V2000 4.2876 3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0094 5.6085 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 -11.2395 5.9048 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 -10.5979 5.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 5.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8279 5.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 5.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1863 5.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 6.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4164 5.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 7.2384 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 3.3893 6.9420 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 2.7477 7.4606 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 1.9777 7.1643 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 1.0795 6.0530 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 0.4379 6.5716 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 0.5662 7.3865 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 -0.0754 7.9052 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 2 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 5.8274 4.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 5.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 7.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 8.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9031 4.1267 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 2.8760 8.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 7.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 12.4245 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 2 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 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 18 1 0 0 0 0 21 19 1 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 1 1 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 5 1 0 0 0 0 61 7 1 0 0 0 0 62 11 1 0 0 0 0 63 13 1 0 0 0 0 64 14 1 0 0 0 0 65 16 1 0 0 0 0 66 17 1 0 0 0 0 67 19 1 0 0 0 0 37 68 1 6 0 0 0 69 40 1 0 0 0 0 41 70 1 1 0 0 0 71 42 1 0 0 0 0 43 72 1 1 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 M END > BMDB0009863 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=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)[C@@]1([H])O)OC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC > InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,37,40-45,48-52H,3-4,6,8-10,12,15,18,20-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > QABXOBXYNADSMS-QHNISWNYSA-N > C45H79O13P > 859.088 > 858.525829602 > 9 > 138 > 97.57914564188201 > 0 > 6 > 0 > 0 > [(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 6.89 > 9.324643923333337 > -6.07 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 233.43820000000008 > 38 > 0 > 7.31e-04 g/l > (2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009863 > PI(18:3(9Z,12Z,15Z)/18:1(11Z)) $$$$