LMPK12010331 LIPID_MAPS_STRUCTURE_DATABASE 72 78 0 0 0 999 V2000 -9.0113 -2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0113 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1331 -4.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2548 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2548 -2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1331 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -4.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 -2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -2.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -4.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7242 -2.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1331 -5.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -2.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0023 -8.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6671 -7.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3271 -7.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6718 -7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3366 -6.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9967 -6.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -7.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -8.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -7.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -6.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -6.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -7.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 -7.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -5.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 -5.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -6.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 1.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 3.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 0.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 2.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 2.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -6.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 -7.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0086 -7.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 -5.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1703 -6.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 -5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -6.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3961 -7.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3685 -6.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -5.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6734 -5.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -2.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -4.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -5.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 -6.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -3.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 -3.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -4.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -5.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -6.1671 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 36 39 1 0 0 0 0 44 50 1 0 0 0 49 43 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 1 0 0 45 21 1 1 0 0 46 40 1 6 0 0 47 41 1 1 0 0 48 42 1 6 0 0 55 61 1 0 0 0 60 54 1 0 0 0 54 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 1 0 0 56 18 1 1 0 0 57 51 1 6 0 0 58 52 1 1 0 0 59 53 1 6 0 0 27 55 1 0 0 0 0 66 72 1 0 0 0 71 65 1 0 0 0 65 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 1 0 0 68 62 1 6 0 0 69 63 1 1 0 0 70 64 1 6 0 0 29 66 1 0 0 0 67 22 1 1 0 0 M CHG 1 10 1 M END > LMPK12010331 > Ternatin C3 > 3-[[6-O-(3-Hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyl]oxy]-3'-[[6-O-(4-hydroxy-trans-cinnamoyl)-beta-D-glucopyranosyl]oxy]-5'-[(beta-D-glucopyranosyl)oxy]-4',5,7-trihydroxyflavylium > C45H49O27 > 1021.25 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > HRUUEDKBMVPXJT-QSGSSDSJSA-O > InChI=1S/C45H48O27/c46-13-26-33(55)36(58)39(61)43(70-26)67-23-7-17(8-24(32(23)54)68-44-40(62)37(59)34(56)27(71-44)14-64-30(52)6-3-16-1-4-18(47)5-2-16)42-25(11-20-21(49)9-19(48)10-22(20)66-42)69-45-41(63)38(60)35(57)28(72-45)15-65-31(53)12-29(50)51/h1-11,26-28,33-41,43-46,55-63H,12-15H2,(H4-,47,48,49,50,51,52,54)/p+1/t26-,27-,28-,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44-,45-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)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)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 10606053 > - > - > - > - > - > 33090; 43366 > 9834153 $$$$