Marvin 07091311302D 50 53 0 0 0 0 999 V2000 1.4656 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -0.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 0.7222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8679 0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 0.7301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5710 1.5555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8521 1.9623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1381 1.5438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4192 1.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 2.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 -0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -5.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 -5.9094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6366 -6.7354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0802 -7.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -6.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -5.4847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3478 -7.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -7.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -8.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 -4.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -7.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -7.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -6.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -4.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -4.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -6.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -4.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -4.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -4.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -3.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 -1.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -0.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 25 1 0 0 0 0 10 11 1 0 0 0 0 22 27 1 6 0 0 0 11 12 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 26 30 1 6 0 0 0 5 7 1 0 0 0 0 24 31 1 0 0 0 0 14 15 1 6 0 0 0 31 32 2 0 0 0 0 3 4 2 0 0 0 0 31 33 1 0 0 0 0 13 16 1 1 0 0 0 30 34 1 0 0 0 0 4 8 1 0 0 0 0 34 35 1 0 0 0 0 12 17 1 6 0 0 0 34 36 2 0 0 0 0 27 37 1 0 0 0 0 11 18 1 1 0 0 0 20 38 1 0 0 0 0 9 8 1 1 0 0 0 35 39 2 0 0 0 0 39 1 1 0 0 0 0 18 19 1 0 0 0 0 38 40 2 0 0 0 0 21 20 1 6 0 0 0 38 41 1 0 0 0 0 9 10 1 0 0 0 0 41 42 2 0 0 0 0 4 5 1 0 0 0 0 42 43 1 0 0 0 0 22 21 1 0 0 0 0 43 44 2 0 0 0 0 2 3 1 0 0 0 0 44 45 1 0 0 0 0 5 6 2 0 0 0 0 45 46 2 0 0 0 0 6 1 1 0 0 0 0 46 47 1 0 0 0 0 1 2 2 0 0 0 0 47 48 2 0 0 0 0 48 43 1 0 0 0 0 9 14 1 0 0 0 0 46 49 1 0 0 0 0 21 26 1 0 0 0 0 45 50 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEBI:66533 > subulatin > An alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. > 3 > 2,6-anhydro-3-deoxy-6-(1,2-dihydroxyethyl)-5-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]prop-2-enoyl}-L-erythro-hex-2-enonic acid > C32H34O18 > 706.60160 > 706.17451 > 0 > OCC(O)[C@H]1OC(=C[C@@H](OC(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O > InChI=1S/C32H34O18/c33-12-19(38)29-30(50-25(40)8-4-14-1-5-16(35)17(36)9-14)21(11-22(47-29)31(44)45)46-24(39)7-3-15-2-6-20(18(37)10-15)48-32-28(43)27(42)26(41)23(13-34)49-32/h1-11,19,21,23,26-30,32-38,41-43H,12-13H2,(H,44,45)/b7-3+,8-4+/t19?,21-,23-,26-,27+,28-,29-,30-,32-/m1/s1 > LMMUFUFTSHITNC-YJGIVPHDSA-N > 11999396 $$$$