LMPK12010350 LIPID_MAPS_STRUCTURE_DATABASE 45 49 0 0 0 999 V2000 7.6336 13.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 12.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 11.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4363 12.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4363 13.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 13.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3376 11.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2390 12.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2390 13.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3376 13.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1399 13.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 13.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9773 13.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9773 14.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 15.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1399 14.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 13.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7481 15.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 10.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9081 11.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7400 13.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 16.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6904 16.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8658 7.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7164 10.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8802 8.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3415 7.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3229 10.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0946 10.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9469 10.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0279 9.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2584 8.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4061 9.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6367 8.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9357 12.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7860 11.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4133 10.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9571 9.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1343 8.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6397 10.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2493 11.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1765 11.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4900 10.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8804 9.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1940 8.5998 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 13 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 33 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 0 0 0 32 33 1 0 0 0 33 34 1 1 0 0 30 25 1 6 0 0 31 26 1 1 0 0 32 27 1 6 0 0 39 45 1 0 0 0 44 38 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 1 0 0 40 25 1 1 0 0 41 35 1 6 0 0 42 36 1 1 0 0 43 37 1 6 0 0 24 34 1 0 0 0 29 20 1 1 0 0 M CHG 1 10 1 M END > LMPK12010350 > > Petunidin 3-sophoroside > C28H33O17 > 641.17 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > ITUYOPAKDJPQRC-KLKIQHKLSA-O > InChI=1S/C28H32O17/c1-40-15-3-9(2-13(33)19(15)34)25-16(6-11-12(32)4-10(31)5-14(11)41-25)42-28-26(23(38)21(36)18(8-30)44-28)45-27-24(39)22(37)20(35)17(7-29)43-27/h2-6,17-18,20-24,26-30,35-39H,7-8H2,1H3,(H3-,31,32,33,34)/p+1/t17-,18-,20-,21-,22+,23+,24-,26-,27+,28-/m1/s1 > C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=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](CO)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 102574435 > - > - > - > - > - > 33090 > - $$$$