LMPK12010063 LIPID_MAPS_STRUCTURE_DATABASE 76 83 0 0 0 999 V2000 8.5482 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5482 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 -2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 -0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2231 -2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1145 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1145 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2231 -0.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0056 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8230 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8230 0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9144 1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0056 0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7315 1.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 -3.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9423 -2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8978 -6.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4265 -5.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7906 -6.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 -5.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8104 -3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 -3.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 -4.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 -5.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 -4.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 -3.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -3.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7484 -3.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9122 -4.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3735 -6.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3549 -3.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1266 -3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9789 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0599 -4.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2904 -5.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4381 -4.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -5.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9677 -1.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8180 -2.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4453 -3.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9891 -4.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1663 -5.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6717 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2813 -2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2085 -2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5220 -3.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9124 -4.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2260 -5.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4252 -7.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0135 -6.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1029 -6.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6203 -5.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9880 -5.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5133 -4.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5645 -4.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0900 -5.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5645 -6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5133 -6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1388 -5.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0645 -3.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0695 -3.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9331 -2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7921 -0.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9256 -1.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0808 0.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4965 -2.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4991 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9305 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3601 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3575 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7871 -0.2153 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 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 26 32 1 0 0 0 31 25 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 1 0 0 27 19 1 1 0 0 28 22 1 6 0 0 29 23 1 1 0 0 30 24 1 6 0 0 41 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 1 0 0 39 34 1 1 0 0 40 35 1 6 0 0 47 53 1 0 0 0 52 46 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 1 0 0 48 33 1 1 0 0 49 43 1 6 0 0 50 44 1 1 0 0 51 45 1 6 0 0 37 20 1 1 0 0 21 42 1 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 58 1 0 0 0 0 61 64 1 0 0 0 0 55 47 1 0 0 0 0 60 65 1 0 0 0 70 76 1 0 0 0 75 69 1 0 0 0 69 71 1 0 0 0 71 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 1 0 0 71 65 1 1 0 0 72 66 1 6 0 0 73 67 1 1 0 0 74 68 1 6 0 0 38 33 1 6 0 0 M CHG 1 10 1 M END > LMPK12010063 > > Pelargonidin 3-[6'''-(3-glucosylcaffeyl)sophoroside]-5-glucoside > C48H57O28 > 1081.30 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > HCSCLDNLPDSFBA-AUBHODAPSA-O > InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)69-24-11-20(53)10-23-21(24)12-26(43(68-23)18-3-5-19(52)6-4-18)71-48-44(39(63)34(58)29(15-51)74-48)76-47-42(66)38(62)35(59)30(75-47)16-67-31(55)8-2-17-1-7-22(54)25(9-17)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54,55)/p+1/t27-,28-,29-,30-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+,48-/m1/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 44256668 > - > - > - > - > - > 33090 > - $$$$