LMPK12010334 LIPID_MAPS_STRUCTURE_DATABASE 99108 0 0 0 999 V2000 -12.2836 14.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2836 13.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4019 12.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5202 13.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5202 14.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4019 14.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6384 12.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7568 13.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7568 14.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6384 14.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 14.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 14.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 14.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 15.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 16.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 15.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 16.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6974 12.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9994 14.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4019 11.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 17.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 14.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 9.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 8.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 9.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 10.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 10.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 9.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 9.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 10.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 11.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 11.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 10.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5842 19.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 20.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 20.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 17.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 19.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 18.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 19.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 19.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 19.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 18.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 18.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 10.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3203 9.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2730 9.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3215 12.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4393 10.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3401 11.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0063 11.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6541 10.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6304 10.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9640 11.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9404 11.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 14.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 13.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 11.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0484 12.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 10.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 13.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 13.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 13.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 12.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 12.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 11.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 10.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 8.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 7.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 8.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 6.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 9.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 9.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 8.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 7.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 7.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 6.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 20.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 20.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 21.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 21.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 20.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 20.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 20.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 21.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 21.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 20.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 21.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 21.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 19.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 17.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 19.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 16.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 20.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 20.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 19.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 18.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 18.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 17.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 30 33 1 0 0 0 0 38 44 1 0 0 0 43 37 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 1 0 0 39 21 1 1 0 0 40 34 1 6 0 0 41 35 1 1 0 0 42 36 1 6 0 0 49 55 1 0 0 0 54 48 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 1 0 0 50 18 1 1 0 0 51 45 1 6 0 0 52 46 1 1 0 0 53 47 1 6 0 0 60 66 1 0 0 0 65 59 1 0 0 0 59 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 1 0 0 62 56 1 6 0 0 63 57 1 1 0 0 64 58 1 6 0 0 23 60 1 0 0 0 71 77 1 0 0 0 76 70 1 0 0 0 70 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 1 0 0 73 67 1 6 0 0 74 68 1 1 0 0 75 69 1 6 0 0 61 22 1 1 0 0 72 33 1 1 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 81 1 0 0 0 0 84 87 1 0 0 0 0 78 88 2 0 0 0 93 99 1 0 0 0 98 92 1 0 0 0 92 94 1 0 0 0 94 95 1 0 0 0 95 96 1 0 0 0 96 97 1 0 0 0 97 98 1 0 0 0 98 99 1 1 0 0 95 89 1 6 0 0 96 90 1 1 0 0 97 91 1 6 0 0 94 87 1 1 0 0 78 38 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010334 > Preternatin A3 > 3-[(beta-D-Glucopyranosyl)oxy]-3',5'-bis[[6-O-[4-(beta-D-glucopyranosyloxy)-trans-cinnamoyl]-beta-D-glucopyranosyl]oxy]-4',5,7-trihydroxyflavylium > C63H73O36 > 1405.39 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > PMLYNVAVMSICSM-QXJFFVRLSA-O > InChI=1S/C63H72O36/c64-18-35-43(72)48(77)53(82)59(95-35)89-27-7-1-23(2-8-27)5-11-40(69)87-21-38-46(75)51(80)56(85)61(98-38)92-32-13-25(58-34(17-29-30(68)15-26(67)16-31(29)91-58)94-63-55(84)50(79)45(74)37(20-66)97-63)14-33(42(32)71)93-62-57(86)52(81)47(76)39(99-62)22-88-41(70)12-6-24-3-9-28(10-4-24)90-60-54(83)49(78)44(73)36(19-65)96-60/h1-17,35-39,43-57,59-66,72-86H,18-22H2,(H2-,67,68,71)/p+1/b11-5+,12-6+/t35-,36-,37-,38-,39-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=5)O4)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 44256939 > - > - > - > - > - > 33090; 43366 > - $$$$