Mrv1572004261615572D 74 74 0 0 1 0 999 V2000 4.5020 7.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6108 8.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 7.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 8.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4216 8.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 8.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5983 8.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 9.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2324 7.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 9.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4091 7.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 10.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0431 6.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 10.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2198 6.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 9.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 5.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 9.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0306 5.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6647 4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 8.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8414 4.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4755 4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 6.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6522 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 6.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2863 3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 5.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 3.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 4.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 1.7752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5356 3.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 2.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -0.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -0.8918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1959 0.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7123 3.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -1.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -2.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 0.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 0.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -2.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -2.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -2.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 2.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 3.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 1.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -1.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -2.1725 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.6696 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 8.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 10.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 8.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 10.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 1.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 -1.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -1.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 0.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -0.5259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -0.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.7548 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 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 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 44 41 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 45 43 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 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 57 35 1 0 0 0 0 57 38 1 0 0 0 0 58 36 1 0 0 0 0 37 59 1 1 0 0 0 59 39 1 0 0 0 0 44 60 1 1 0 0 0 45 61 1 6 0 0 0 62 52 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 60 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 61 1 0 0 0 0 64 11 1 0 0 0 0 65 13 1 0 0 0 0 66 17 1 0 0 0 0 67 19 1 0 0 0 0 37 68 1 1 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 44 73 1 1 0 0 0 45 74 1 1 0 0 0 M END > CHEM039298 > chemdb > [H]\C(CCCCC)=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])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17,19,37,40-45,48-51H,3-10,12,14-16,18,20-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11+,19-17+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > FGIULWWXUVRBPD-NNSQWQJMSA-N > C45H84O16P2 > 943.099 > 942.523460621 > 11 > 147 > 105.15787283437407 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.60 > 9.924921205333336 > -5.16 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 242.0779000000001 > 42 > 0 > 6.49e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:2(9Z,12Z)/18:0) $$$$