LMPK12010190 LIPID_MAPS_STRUCTURE_DATABASE 78 85 0 0 0 999 V2000 12.9709 11.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9709 10.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8356 9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7001 10.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7001 11.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8356 11.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5646 9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4291 10.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4291 11.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5646 11.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2933 11.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1745 11.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0557 11.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0557 12.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1745 13.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2933 12.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1066 11.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9367 13.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8356 8.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0974 9.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1745 14.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3811 9.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3992 8.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3811 10.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 10.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 11.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 12.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 13.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 13.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5602 13.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5602 12.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 14.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0281 8.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 13.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1125 18.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5935 19.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1471 18.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6591 19.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7182 19.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2337 18.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2648 18.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7803 19.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2648 20.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2337 20.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8101 19.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7796 17.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9727 10.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4886 9.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1275 7.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6757 8.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1130 5.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8545 9.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7921 9.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5510 8.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3704 7.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4328 7.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2522 6.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3370 6.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9194 5.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0052 6.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1669 8.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1292 8.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3800 7.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6684 6.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7115 6.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4607 7.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5036 7.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4437 13.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7267 14.3753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7432 16.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3230 15.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3174 14.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4520 14.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5920 14.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6004 15.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4657 16.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4741 17.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2916 17.9109 0.0000 O 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 22 33 1 0 0 0 0 30 34 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 42 45 1 0 0 0 0 41 46 1 0 0 0 0 51 57 1 0 0 0 56 50 1 0 0 0 50 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 56 57 1 1 0 0 52 20 1 1 0 0 53 47 1 6 0 0 54 48 1 1 0 0 55 49 1 6 0 0 66 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 0 0 0 66 67 1 1 0 0 62 19 1 1 0 0 63 58 1 6 0 0 64 59 1 1 0 0 65 60 1 6 0 0 67 33 1 0 0 0 76 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 0 0 0 76 77 1 1 0 0 72 21 1 1 0 0 73 68 1 6 0 0 74 69 1 1 0 0 75 70 1 6 0 0 77 78 1 0 0 0 78 35 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010190 > Gentiocyanin B > Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside) > C51H53O27 > 1097.28 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > FRDGOYDIONPUGI-KNIPJBILSA-O > InChI=1S/C51H52O27/c52-17-34-39(61)42(64)45(67)51(76-34)75-33-16-24-30(14-23(53)15-31(24)73-49-46(68)43(65)40(62)35(77-49)18-70-37(59)9-3-20-1-6-25(54)28(57)11-20)72-48(33)22-5-8-27(56)32(13-22)74-50-47(69)44(66)41(63)36(78-50)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h1-16,34-36,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/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(/C=C/C5C=CC(O)=C(O)C=5)=O)O4)C(O)=CC=3)C(O[C@H]3[C@H](O)[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](COC(/C=C/C3C=C(O)C(O)=CC=3)=O)O2)=C1 > - > - > - > - > - > - > 178335822 > - > - > - > - > - > 33090; 21496 > - $$$$