LMPR01070756 LIPID_MAPS_STRUCTURE_DATABASE 77 83 0 0 0 999 V2000 13.5340 -2.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3851 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3851 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5340 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6828 -0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2363 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2363 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4352 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5340 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1375 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9887 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9887 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1375 1.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5340 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3851 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2363 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0874 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9386 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7897 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6409 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6409 -2.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7897 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9386 -2.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2891 -4.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2904 -4.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5421 -1.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0374 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0874 -2.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3851 -5.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4352 2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6828 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8899 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7410 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6423 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4934 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3446 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2458 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0969 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9481 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8493 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7005 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5516 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4934 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9481 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4528 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3040 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4528 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8398 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8317 -1.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3851 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 3.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 3.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5258 3.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 1.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5258 4.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 1.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 2.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1294 0.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1294 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9805 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9805 -2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 0.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8317 -3.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6828 -2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8317 -2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 7 13 1 0 0 0 1 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 17 1 6 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 18 23 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 21 26 1 6 0 0 23 27 1 6 0 0 23 28 1 1 0 0 18 28 1 1 0 0 15 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 12 32 1 6 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 35 43 1 0 0 0 39 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 12 48 1 1 0 0 1 50 1 1 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 51 56 1 0 0 0 55 57 1 1 0 0 57 58 2 0 0 0 58 59 1 0 0 0 56 60 1 0 0 0 56 61 1 0 0 0 54 62 1 1 0 0 59 63 1 0 0 0 52 64 1 1 0 0 55 65 1 6 0 0 54 65 1 6 0 0 59 66 2 0 0 0 66 67 1 0 0 0 67 68 2 0 0 0 68 69 1 0 0 0 69 70 2 0 0 0 70 71 1 0 0 0 71 72 2 0 0 0 72 73 1 0 0 0 69 74 1 0 0 0 76 5 1 0 0 0 76 1 1 0 0 0 76 49 1 6 0 0 77 75 1 0 0 0 77 76 1 0 0 0 73 77 2 0 0 0 M END > LMPR01070756 > Pittosporumxanthin A3 > > C69H104O6 > 1028.78 > Prenol Lipids [PR] > Isoprenoids [PR01] > C40 isoprenoids (tetraterpenes) [PR0107] > - > (11',12')-Addition product of (3S,5R,6S,3'S,5'R,6'S)-5,6:5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-triol and alpha-tocopherol > QDELACDYEWPQLV-IZGNKROGSA-N > InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30-,51-40-,52-32-/t48?,49?,55-,56-,57+,60+,65+,66+,67-,68-,69+/m0/s1 > [C@]1([C@](/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)/C)([H])OC2C(C)=C(C)C3O[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)CCC=3C=2C1)([H])/C=C(/C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C > - > - > - > - > - > - > 162936854 > - > Prenol Lipids [PR] > Quinones and hydroquinones [PR02] > Vitamin E [PR0202] > - > 43073 > 18321058 $$$$