Ketcher 05271515312D 1 1.00000 0.00000 0 38 41 0 0 0 999 V2000 21.3961 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1313 -2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9965 -1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5361 -3.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4012 -3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2613 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9965 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5361 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6710 -3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8616 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1313 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6710 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1313 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2562 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2613 -3.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8616 -2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7367 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7669 2.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6420 2.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7317 -1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6220 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0290 -4.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3910 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7568 1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6070 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8008 -3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8168 -4.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1264 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8008 -1.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9914 -2.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9068 2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9119 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3961 -4.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2562 -2.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6184 -1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6611 -2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4587 -0.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5262 -5.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 11 1 0 0 0 8 1 1 0 0 0 9 4 1 0 0 0 10 7 2 0 0 0 11 14 2 0 0 0 12 8 1 0 0 0 13 2 1 0 0 0 14 6 1 0 0 0 15 5 1 0 0 0 16 3 1 0 0 0 17 10 1 0 0 0 18 24 1 0 0 0 19 18 2 0 0 0 20 16 1 0 0 0 21 25 1 0 0 0 22 4 1 0 0 0 1 23 1 1 0 0 24 21 1 0 0 0 25 17 1 0 0 0 9 26 1 6 0 0 4 27 1 1 0 0 2 28 1 1 0 0 12 29 1 6 0 0 3 30 1 6 0 0 31 18 1 0 0 0 24 32 1 1 0 0 5 33 1 6 0 0 6 34 1 6 0 0 13 15 1 0 0 0 9 12 1 0 0 0 3 7 1 0 0 0 17 20 1 0 0 0 17 35 1 1 0 0 2 6 1 0 0 0 35 36 2 0 0 0 3 2 1 0 0 0 35 37 1 0 0 0 4 5 1 0 0 0 22 38 1 0 0 0 M END > CHEBI:67909 > rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid > A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. > 3 > rel-(2S,4aS,4bR,6aR,7R,8S,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylic acid > C30H46O6 > 502.68260 > 502.32944 > 0 > C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O > InChI=1S/C30H46O6/c1-18(19(2)32)9-12-30(25(35)36)14-13-28(5)20(15-30)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)10-11-29(23,28)6/h7-8,15,18,21-24,31,33-34H,9-14,16-17H2,1-6H3,(H,35,36)/t18-,21-,22-,23-,24-,26+,27+,28-,29-,30+/m1/s1 > GASVCOQAHAIPDZ-GUFPWPFYSA-N > 21384845 $$$$