LMPK12010370 LIPID_MAPS_STRUCTURE_DATABASE 68 74 0 0 0 999 V2000 12.7417 16.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 15.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6230 15.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5043 15.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5043 16.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6230 17.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3857 15.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2670 15.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2670 16.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3857 17.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2251 17.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1064 16.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9877 17.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9877 18.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1064 18.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2251 18.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7774 18.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0262 17.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6230 14.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0691 15.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8411 16.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7442 17.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1064 19.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0356 8.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5844 7.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0193 8.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5111 7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4949 7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9860 8.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9683 8.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4594 7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9683 6.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9860 6.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4431 7.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 6.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 6.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0941 12.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1671 11.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7742 13.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9603 14.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4005 14.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6621 13.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3976 12.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 12.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7351 13.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9996 14.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3031 15.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0511 14.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8797 13.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7268 11.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9067 13.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3143 10.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4837 14.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4746 14.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8887 13.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3123 12.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3214 12.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7448 11.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9547 8.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0789 8.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5679 9.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6181 11.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3790 10.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1992 9.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2585 9.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5031 9.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6830 10.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9275 11.5076 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 13 21 1 0 0 0 0 21 22 1 0 0 0 0 15 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 31 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 41 47 1 0 0 0 46 40 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 1 0 0 42 19 1 1 0 0 43 37 1 6 0 0 44 38 1 1 0 0 45 39 1 6 0 0 52 58 1 0 0 0 57 51 1 0 0 0 51 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 1 0 0 53 20 1 1 0 0 54 48 1 6 0 0 55 49 1 1 0 0 56 50 1 6 0 0 67 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 0 0 0 67 68 1 6 0 0 63 52 1 1 0 0 64 59 1 6 0 0 65 60 1 6 0 0 66 61 1 1 0 0 61 24 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010370 > > Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] > C44H51O24 > 963.28 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > DIZCGGRSLSQEOO-HSBAATGTSA-O > InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)25(8-17)59-2)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 > C1(O)=CC2[O+]=C(C3C=C(O)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=C(OC)C(O)=CC=5)=O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1 > - > - > - > - > - > - > 44256975 > - > - > - > - > - > 33090; 4113 > - $$$$