LMPK12010358 LIPID_MAPS_STRUCTURE_DATABASE 45 49 0 0 0 999 V2000 7.5662 15.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5662 14.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 14.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3370 14.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3370 15.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 16.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2226 14.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 14.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 15.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2226 16.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9930 16.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8954 15.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7978 16.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7978 17.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8954 17.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9930 17.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 16.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6339 17.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 13.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7820 14.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2405 9.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8895 8.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3280 9.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8354 8.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7117 8.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2266 7.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2564 7.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7712 8.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2563 8.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2265 8.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 8.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7001 15.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8954 18.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7954 19.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7403 14.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0062 13.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3129 11.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0687 12.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1142 10.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4145 13.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3936 13.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0271 12.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6803 11.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7013 11.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3546 10.8771 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 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 28 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 33 34 1 0 0 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 20 1 6 0 0 41 35 1 6 0 0 42 36 1 6 0 0 43 37 1 1 0 0 39 21 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010358 > > Petunidin 3-(6''-p-coumarylglucoside) > C31H29O14 > 625.16 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > KTFQEFWNLAUGAX-RVXWUFDPSA-O > InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27+,28-,29-,31+/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](O)[C@@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 178335886 > - > - > - > - > - > 33090; 4058 > 12628396 $$$$