LMPK12010064 LIPID_MAPS_STRUCTURE_DATABASE 63 69 0 0 0 999 V2000 9.5057 13.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5057 12.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 11.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4273 12.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4273 13.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 13.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3882 11.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 12.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 13.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3882 13.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3096 13.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2890 13.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2682 13.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2682 14.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2890 15.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3096 14.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5451 13.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2472 15.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 10.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4526 11.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6238 5.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 5.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 5.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 6.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 7.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 6.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 5.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 7.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1691 8.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2004 9.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 11.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 11.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 12.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4841 10.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8355 9.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 9.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 10.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 11.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 12.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6256 9.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7795 7.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7899 7.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0574 10.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3882 8.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0567 10.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6307 9.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2055 8.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 8.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6368 9.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 9.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8925 6.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4670 5.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5425 5.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7105 7.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6780 7.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9302 6.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2147 6.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 6.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0005 7.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0382 7.5457 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 36 42 1 0 0 0 41 35 1 0 0 0 35 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 0 0 0 41 42 1 1 0 0 37 19 1 1 0 0 38 32 1 6 0 0 39 33 1 1 0 0 40 34 1 6 0 0 47 53 1 0 0 0 52 46 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 1 0 0 49 43 1 6 0 0 50 44 1 1 0 0 51 45 1 6 0 0 62 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 6 0 0 58 47 1 1 0 0 59 54 1 6 0 0 60 55 1 6 0 0 61 56 1 1 0 0 48 20 1 1 0 0 56 21 1 0 0 0 0 M CHG 1 10 1 M END > LMPK12010064 > > Pelargonidin 3-(4'''-p-coumarylrutinoside)-5-glucoside > C42H47O21 > 887.26 > Polyketides [PK] > Flavonoids [PK12] > Anthocyanidins [PK1201] > - > > YRIQSIPLGNEDOM-NBEDUYLFSA-O > InChI=1S/C42H46O21/c1-17-38(63-29(47)11-4-18-2-7-20(44)8-3-18)34(52)37(55)40(57-17)56-16-28-31(49)33(51)36(54)42(62-28)60-26-14-23-24(58-39(26)19-5-9-21(45)10-6-19)12-22(46)13-25(23)59-41-35(53)32(50)30(48)27(15-43)61-41/h2-14,17,27-28,30-38,40-43,48-55H,15-16H2,1H3,(H2-,44,45,46,47)/p+1/t17-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 > C1(O)=CC2[O+]=C(C3C=CC(O)=CC=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)=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 > - > - > - > - > - > - > 44256669 > - > - > - > - > - > 33090 > - $$$$