CDK 1018121543 58 63 0 0 0 0 0 0 0 0999 V2000 7.5792 -22.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8917 -23.9542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0625 -22.5250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2417 -23.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6250 -23.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3208 -22.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3833 -23.3042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0167 -21.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1625 -23.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -23.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4458 -22.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0167 -23.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6625 -21.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4125 -21.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2000 -22.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 -21.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -21.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -21.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8750 -20.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3375 -23.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4375 -22.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -23.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -24.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1958 -24.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 -24.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -24.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -25.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -25.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -20.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -20.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -21.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4833 -20.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -21.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -25.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -24.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -25.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6208 -24.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -22.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -24.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -21.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9708 -23.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0500 -24.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -24.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5542 -25.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 -26.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -21.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 -22.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 -20.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0483 -25.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7641 -25.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4807 -25.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4769 -24.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7605 -24.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -23.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -23.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -24.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -25.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -25.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 4 1 0 0 0 0 13 3 1 0 0 0 0 14 8 1 0 0 0 0 8 15 1 1 0 0 0 16 6 1 0 0 0 0 11 17 1 6 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 5 20 1 6 0 0 0 21 5 1 0 0 0 0 7 22 1 1 0 0 0 10 23 1 6 0 0 0 12 24 1 6 0 0 0 25 20 1 0 0 0 0 26 22 1 0 0 0 0 27 24 1 0 0 0 0 28 23 1 0 0 0 0 29 18 2 0 0 0 0 30 19 2 0 0 0 0 3 31 1 6 0 0 0 32 19 1 0 0 0 0 33 18 1 0 0 0 0 34 28 2 0 0 0 0 35 26 1 0 0 0 0 36 27 2 0 0 0 0 37 25 2 0 0 0 0 38 21 2 0 0 0 0 39 2 1 0 0 0 0 13 40 1 6 0 0 0 41 21 1 0 0 0 0 42 25 1 0 0 0 0 43 26 2 0 0 0 0 44 27 1 0 0 0 0 45 28 1 0 0 0 0 6 46 1 6 0 0 0 4 47 1 1 0 0 0 2 9 1 1 0 0 0 14 16 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 14 48 1 1 0 0 0 2 7 1 0 0 0 0 42 49 2 0 0 0 0 3 6 1 0 0 0 0 49 50 1 0 0 0 0 4 3 1 0 0 0 0 50 51 2 0 0 0 0 5 12 1 0 0 0 0 51 52 1 0 0 0 0 6 1 1 0 0 0 0 52 53 2 0 0 0 0 53 42 1 0 0 0 0 7 1 1 0 0 0 0 35 54 2 0 0 0 0 8 1 1 0 0 0 0 54 55 1 0 0 0 0 1 9 1 1 0 0 0 55 56 2 0 0 0 0 10 2 1 0 0 0 0 56 57 1 0 0 0 0 11 13 1 0 0 0 0 57 58 2 0 0 0 0 58 35 1 0 0 0 0 M END > CHEBI:69180 > trigochinin B > A natural product found in Trigonostemon heterophyllus. > 2 > C42H48O14 > 776.82210 > 776.30441 > 0 > [H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@](OC(=O)c1ccccc1)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1 > InChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(51-25(6)44)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-36(47)28-16-12-10-13-17-28)39(9,56-42)34(52-26(7)45)31(40)35(41)53-27(8)46/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1 > USLNOOFCHMVHFV-CXQXIBKHSA-N > 22122667 $$$$