Mrv1572004261615592D 82 82 0 0 1 0 999 V2000 -0.6107 1.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 -5.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 -5.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 -4.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 -5.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 -4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -4.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -2.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -4.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -5.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -5.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -6.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -6.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -4.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -7.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 -5.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -7.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -5.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -6.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 -6.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -7.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -7.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -8.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 -9.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 -9.1596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1544 -7.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -7.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -9.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -9.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -10.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -11.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -10.5407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3667 -10.9370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5599 -8.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 -7.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -8.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -9.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -9.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 -11.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -9.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -10.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -9.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 -12.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -11.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -8.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 -10.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -8.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -10.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -11.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -10.1444 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -11.3333 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 -3.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -5.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -2.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -3.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -3.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 -5.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -5.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -8.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -8.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -9.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -10.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -11.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -10.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -11.7297 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 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 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 11 1 0 0 0 0 67 12 1 0 0 0 0 68 13 1 0 0 0 0 69 14 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 21 1 0 0 0 0 74 22 1 0 0 0 0 75 24 1 0 0 0 0 39 76 1 6 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 80 45 1 0 0 0 0 46 81 1 1 0 0 0 47 82 1 1 0 0 0 M END > CHEM039306 > 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)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C47H82O16P2/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/h11-14,17-19,21-22,24,39,42-47,50-53H,3-10,15-16,20,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,14-12+,19-17+,21-18+,24-22+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > SCAYNZFOGSGBQW-UBFGGYENSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 104.82202649290942 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.56 > 9.728293565333335 > -5.30 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 254.6297000000001 > 41 > 0 > 4.81e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)) $$$$