LMPK12030013 LIPID_MAPS_STRUCTURE_DATABASE 54 61 0 0 0 0 0 0 0 0999 V2000 6.6359 9.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 8.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 8.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 8.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 9.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 10.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 8.5622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5215 8.9787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5215 9.8117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8001 10.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 10.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 8.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9643 9.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6857 10.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6857 11.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9643 11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 11.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4071 11.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4071 9.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 7.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 6.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 6.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5191 6.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5191 7.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2405 6.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9619 6.4970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9619 7.3300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2405 7.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6833 7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4047 7.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1261 7.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1261 8.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4047 8.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6833 8.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8475 8.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8475 7.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 7.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 7.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6833 6.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 11.0612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6359 11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 11.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 10.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 11.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5215 11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5215 12.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 12.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 12.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 13.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 12.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 11.4777 0.0000 O 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 6 0 0 0 8 12 1 6 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 15 18 1 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 20 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 28 30 1 6 0 0 0 22 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 30 1 0 0 0 0 34 37 1 0 0 0 0 33 38 1 0 0 0 0 7 25 1 1 0 0 0 3 39 1 0 0 0 0 20 40 1 0 0 0 0 27 41 1 1 0 0 0 6 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 1 1 0 0 0 0 42 46 1 6 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 50 52 1 0 0 0 0 49 53 1 0 0 0 0 44 54 2 0 0 0 0 M END > LMPK12030013 > Kandelin A-1 > > C39H32O15 > 740.17 > Polyketides [PK] > Flavonoids [PK12] > Proanthocyanidins [PK1203] > - > Cinchonain-1a-(4beta->8)-catechin > NWZBNZUABGSPSN-ZBBQFUFDSA-N > InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1 > C12OC(=O)C[C@H](C3C=C(O)C(O)=CC=3)C=1C1O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O)[C@@H](C3=C(O)C=C(O)C4C[C@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=1C(O)=C2 > C10233 > - > 6110 > - > - > - > 442686 > - > - > - > - > - > - > - $$$$