LMPK12010020 LIPID_MAPS_STRUCTURE_DATABASE 41 45 0 0 0 999 V2000 7.7178 13.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 12.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5541 11.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 12.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 13.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5541 13.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2268 11.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0631 12.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0631 13.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2268 13.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8991 13.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7516 13.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6040 13.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6040 14.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7516 15.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8991 14.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4562 15.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8818 13.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5541 10.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 11.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6159 10.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2606 8.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3416 7.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9096 10.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7800 7.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8729 10.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6562 10.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4770 9.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5176 8.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7745 8.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3947 11.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1594 10.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1423 8.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4910 8.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4969 9.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3862 10.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2701 9.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2615 8.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3721 8.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3635 7.2846 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 25 31 1 0 0 0 30 24 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 1 0 0 27 21 1 6 0 0 28 22 1 1 0 0 29 23 1 6 0 0 40 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 6 0 0 36 21 1 1 0 0 37 32 1 6 0 0 38 33 1 6 0 0 39 34 1 1 0 0 26 20 1 1 0 0 M CHG 1 10 1 M END > LMPK12010020 > > Pelargonidin 3-neohesperidoside > C27H31O14 > 579.17 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > LOTQYUGZMRODMN-VWCPXPPMSA-O > InChI=1S/C27H30O14/c1-10-19(32)21(34)23(36)26(37-10)41-25-22(35)20(33)18(9-28)40-27(25)39-17-8-14-15(31)6-13(30)7-16(14)38-24(17)11-2-4-12(29)5-3-11/h2-8,10,18-23,25-28,32-36H,9H2,1H3,(H2-,29,30,31)/p+1/t10-,18+,19-,20+,21+,22-,23+,25+,26-,27+/m0/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1 > - > - > - > - > - > - > 101422356 > - > - > - > - > - > 33090; 120621 > - $$$$