Mrv1572004261615562D 80 80 0 0 1 0 999 V2000 7.4498 5.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 1.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 3.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1220 2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 1.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 -2.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 -0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 -3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 -1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -4.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -2.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 -4.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -3.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -5.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -3.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -6.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -4.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -6.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -7.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -6.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -7.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -6.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -8.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -9.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -8.8856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2046 -7.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -7.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -9.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -9.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -10.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -11.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -10.7344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9160 -10.8983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7129 -8.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -7.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -8.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -9.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 -9.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -12.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -9.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -11.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -10.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -11.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -10.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 -8.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -10.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -8.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -11.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -11.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 -10.5705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -11.0622 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 -0.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 -3.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -1.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 -5.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -3.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -1.7881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -4.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -4.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -8.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -9.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -10.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -10.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -11.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -10.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 -11.7179 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 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 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 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 > CHEM039292 > 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])(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/h17-19,21-22,24,28,30,39,42-47,50-53H,3-16,20,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b19-17+,21-18+,24-22+,30-28+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > SBTOWWNSWNYKNB-XBVBQVFWSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 107.83369592609922 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.81 > 10.090215222000001 > -5.35 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 253.51310000000012 > 42 > 0 > 4.36e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(9Z)/20:3(5Z,8Z,11Z)) $$$$