LMPK12010397 LIPID_MAPS_STRUCTURE_DATABASE 91 99 0 0 0 999 V2000 11.6938 24.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5612 25.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5423 26.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6561 26.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7889 26.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8078 25.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4473 24.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3146 25.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2957 26.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4096 26.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1221 26.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9695 26.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7985 26.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7803 27.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9333 28.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1041 27.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6322 28.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0640 26.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5943 23.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1441 24.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4204 18.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 19.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 17.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 16.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 16.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 16.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 15.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 14.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7302 14.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 15.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 15.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 13.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 13.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 14.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 14.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 15.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 15.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 16.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 17.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 18.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 18.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 17.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 16.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 19.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 19.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9156 29.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8182 26.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9008 29.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4242 27.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4009 21.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 21.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8663 22.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8241 24.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 23.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 23.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5670 22.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6307 22.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7969 22.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8936 23.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 24.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9620 23.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3184 21.8287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7479 20.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4250 22.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2123 23.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1767 23.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3540 22.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5687 21.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6043 21.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8190 21.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7974 21.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1396 19.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5576 17.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6388 18.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0442 20.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0091 20.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 19.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3864 18.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4271 19.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2561 20.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2967 20.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 11.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 10.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 11.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 13.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 13.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 12.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 11.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 11.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 12.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 13.0133 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 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 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 27 31 1 0 0 0 0 41 45 1 0 0 0 0 28 32 1 0 0 0 0 33 34 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 13 47 1 0 0 0 0 15 46 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 54 60 1 0 0 0 59 53 1 0 0 0 53 55 1 0 0 0 55 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 1 0 0 55 19 1 1 0 0 56 50 1 6 0 0 57 51 1 1 0 0 58 52 1 6 0 0 69 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 1 0 0 66 61 1 6 0 0 67 62 1 1 0 0 68 63 1 6 0 0 70 71 1 0 0 0 80 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 79 80 1 0 0 0 80 81 1 6 0 0 76 71 1 1 0 0 77 72 1 6 0 0 78 73 1 6 0 0 79 74 1 1 0 0 65 20 1 1 0 0 90 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 87 88 1 0 0 0 88 89 1 0 0 0 89 90 1 0 0 0 90 91 1 1 0 0 86 32 1 1 0 0 87 82 1 6 0 0 88 83 1 1 0 0 89 84 1 6 0 0 91 33 1 0 0 0 74 21 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010397 > > Malvidin 3-O-[6-O-[4-O-[4-O-(6-O-caffeoyl-beta-D-glucopyranosyl)caffeoyl]-alpha-L-rhamnosyl]-beta-D-glucopyranoside]-5-O-beta-D-glucopyranoside > C59H67O32 > 1287.36 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > ABHQAJURQQRCCE-ROUNSZIUSA-O > InChI=1S/C59H66O32/c1-22-54(91-41(66)11-7-24-5-9-31(30(64)13-24)85-57-51(76)47(72)44(69)38(89-57)20-81-40(65)10-6-23-4-8-28(62)29(63)12-23)49(74)53(78)56(83-22)82-21-39-45(70)48(73)52(77)59(90-39)87-36-18-27-32(84-55(36)25-14-34(79-2)42(67)35(15-25)80-3)16-26(61)17-33(27)86-58-50(75)46(71)43(68)37(19-60)88-58/h4-18,22,37-39,43-54,56-60,68-78H,19-21H2,1-3H3,(H4-,61,62,63,64,65,67)/p+1/b11-7+/t22-,37+,38+,39+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,56+,57+,58+,59+/m0/s1 > C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)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(=C(O)C=7)O)=O)O6)=C(O)C=5)=O)[C@H](C)O4)O3)=CC1=2 > - > - > - > - > - > - > 44257002 > - > - > - > - > - > 33090; 4102 > - $$$$