Mrv1572004261616032D 80 80 0 0 1 0 999 V2000 0.3356 -12.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5356 -3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 -11.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7429 -2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -11.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1484 -3.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -10.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3558 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -9.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7613 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -8.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9687 -3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -8.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3742 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5816 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -6.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3834 -3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -6.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -5.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 -2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -4.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3926 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4018 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 -0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 3.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 2.3068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6460 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 1.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4182 3.1465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8534 0.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 0.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 2.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 3.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 0.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 1.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 0.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 4.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 4.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 0.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 3.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 2.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 1.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 1.1650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 4.1373 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -7.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9779 -2.4983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -5.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 -3.4135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -4.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -5.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 -3.4135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 2.8789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 0.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 3.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 2.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 3.7410 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 22 2 0 0 0 0 24 21 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 2 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 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 23 1 0 0 0 0 72 27 1 0 0 0 0 73 29 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 > CHEM039322 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)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 > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h17-19,21-23,27,29,39,42-47,50-53H,3-16,20,24-26,28,30-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b19-17+,21-18+,23-22+,29-27+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > BRWWSVMPJJOHJA-SLIZUPPJSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 108.31881585210604 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.80 > 10.090215222000001 > -5.34 > 0 > 1 > -3 > 1.9166523982541963 > 1.0756803498303955 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.39e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:3(5Z,8Z,11Z)/18:1(9Z)) $$$$