LMPK12010364 LIPID_MAPS_STRUCTURE_DATABASE 89 97 0 0 0 999 V2000 10.5193 20.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 21.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 22.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5193 22.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6503 22.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6503 21.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2574 20.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1265 21.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1265 22.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2574 22.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0458 22.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8680 22.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6900 22.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6900 23.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8680 24.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0458 23.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4335 24.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 22.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5193 19.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1181 20.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8680 24.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6051 25.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4394 22.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6724 13.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2115 12.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8231 13.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1762 14.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1290 14.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 13.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6892 13.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2092 14.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6892 14.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 14.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 12.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 11.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 12.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 11.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 10.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 10.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 10.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 9.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 9.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 9.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 10.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 8.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9681 17.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9601 17.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5086 18.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7867 20.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 20.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 19.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2424 18.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2355 18.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 19.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7855 20.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 20.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2103 11.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 10.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 12.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 14.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 13.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 12.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 12.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 12.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 13.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 14.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8260 21.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7003 21.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8635 18.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1385 19.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1569 17.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0537 20.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9076 20.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8464 20.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9279 19.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0741 18.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1557 17.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8527 15.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5076 13.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4720 14.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4638 16.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4871 16.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8348 15.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1596 14.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1420 15.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7941 16.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7763 16.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 14.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 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 3 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 5 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 24 25 2 0 0 0 0 24 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 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 50 56 1 0 0 0 55 49 1 0 0 0 49 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 0 0 0 55 56 1 1 0 0 51 19 1 1 0 0 52 46 1 6 0 0 53 47 1 1 0 0 54 48 1 6 0 0 61 67 1 0 0 0 66 60 1 0 0 0 60 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 63 57 1 6 0 0 64 58 1 1 0 0 65 59 1 6 0 0 61 34 1 0 0 0 0 72 78 1 0 0 0 77 71 1 0 0 0 71 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 0 0 0 77 78 1 1 0 0 73 20 1 1 0 0 74 68 1 6 0 0 75 69 1 1 0 0 76 70 1 6 0 0 87 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 87 88 1 6 0 0 83 72 1 1 0 0 84 79 1 6 0 0 85 80 1 6 0 0 86 81 1 1 0 0 81 24 1 0 0 0 0 31 89 1 0 0 0 62 89 1 1 0 0 M CHG 1 10 1 M END > LMPK12010364 > > Petunidin 3-O-(6-O-(4-O-(4-O-(6-O-caffeoyl-beta-D-glucopyranosyl)-E-p-coumaroyl)-alpha-rhamnosyl)-beta-D-glucopyranoside)-5-O-beta-D-glucopyranoside > C58H65O31 > 1257.35 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > IPIBARRYAYFNQK-YXVDYGKOSA-O > InChI=1S/C58H64O31/c1-22-53(89-40(65)12-6-23-3-8-27(9-4-23)82-56-49(74)46(71)43(68)37(87-56)20-79-39(64)11-7-24-5-10-29(61)30(62)13-24)48(73)52(77)55(81-22)80-21-38-44(69)47(72)51(76)58(88-38)85-35-18-28-32(83-54(35)25-14-31(63)41(66)34(15-25)78-2)16-26(60)17-33(28)84-57-50(75)45(70)42(67)36(19-59)86-57/h3-18,22,36-38,42-53,55-59,67-77H,19-21H2,1-2H3,(H4-,60,61,62,63,64,66)/p+1/b12-6+/t22-,36+,37+,38+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,55+,56+,57+,58+/m0/s1 > C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C=C2[O+]=C(C3C=C(OC)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C\C7C=CC(O)=C(O)C=7)=O)O6)=CC=5)=O)[C@H](C)O4)O3)=CC=12 > - > - > - > - > - > - > 44256969 > - > - > - > - > - > 33090; 4102 > 11738418 $$$$