LMPK12010180 LIPID_MAPS_STRUCTURE_DATABASE 77 84 0 0 0 999 V2000 7.2063 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2063 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9545 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9545 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8287 -1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7028 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7028 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8287 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5767 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4675 -0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3584 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3584 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4675 1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5767 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 0.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2491 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -2.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4811 -2.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4675 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4386 -2.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3822 -2.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4386 -1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1172 -0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1172 0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9988 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9988 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1172 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2356 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2356 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1172 3.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0662 -4.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 -5.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -4.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 -2.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -3.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 -4.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 -4.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -2.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5904 -2.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3951 -3.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0245 -4.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6487 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0247 -2.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2072 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2073 -3.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0246 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8366 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8367 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6488 -2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5816 -4.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1077 -6.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4459 -7.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8280 -5.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8634 -7.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1575 -4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2507 -5.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0145 -6.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6836 -6.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5903 -6.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2594 -7.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8648 2.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4697 2.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6616 2.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5041 4.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1329 4.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1857 6.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2147 3.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3910 3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4852 3.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4066 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2303 5.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1516 6.0123 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 15 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 37 43 1 0 0 0 42 36 1 0 0 0 36 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 42 43 1 1 0 0 38 19 1 1 0 0 39 33 1 6 0 0 40 34 1 1 0 0 41 35 1 6 0 0 53 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 0 0 0 53 54 1 6 0 0 50 45 1 1 0 0 51 46 1 6 0 0 52 47 1 1 0 0 59 65 1 0 0 0 64 58 1 0 0 0 58 60 1 0 0 0 60 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 6 0 0 60 45 1 6 0 0 61 55 1 1 0 0 62 56 1 6 0 0 63 57 1 1 0 0 44 54 1 0 0 0 49 20 1 6 0 0 22 44 1 0 0 0 0 28 66 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 72 32 1 1 0 0 73 67 1 6 0 0 74 68 1 1 0 0 75 69 1 6 0 0 M CHG 1 10 1 M END > LMPK12010180 > > Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside > C48H57O29 > 1097.30 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > IMBSEWKSUWYDQJ-CCELRAQFSA-O > InChI=1S/C48H56O29/c49-12-27-32(57)36(61)40(65)45(73-27)70-23-5-1-16(7-22(23)55)2-6-31(56)68-15-30-35(60)39(64)44(77-47-42(67)38(63)34(59)29(14-51)75-47)48(76-30)72-26-11-19-24(69-43(26)17-3-4-20(53)21(54)8-17)9-18(52)10-25(19)71-46-41(66)37(62)33(58)28(13-50)74-46/h1-11,27-30,32-42,44-51,57-67H,12-15H2,(H3-,52,53,54,55)/p+1/b6-2+/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=C(O)C(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](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=C(O)C=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 44256785 > - > - > - > - > - > 33090 > - $$$$