Mrv0541 03121510192D 46 49 0 0 0 0 999 V2000 5.4167 -6.8167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4125 -5.9917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1250 -5.5750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7000 -7.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1250 -7.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1208 -7.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -5.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1208 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -4.3333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9875 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -7.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -5.9875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7000 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -4.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -7.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -8.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -8.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -9.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -8.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 -1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -9.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -9.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -4.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9792 -4.7417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8333 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -9.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6917 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4083 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -5.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 10 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 4 13 1 1 0 0 0 14 7 2 0 0 0 0 15 20 1 0 0 0 0 8 16 1 1 0 0 0 10 17 1 1 0 0 0 18 14 1 0 0 0 0 1 19 1 6 0 0 0 20 5 1 0 0 0 0 5 21 1 6 0 0 0 22 24 1 0 0 0 0 23 21 1 0 0 0 0 24 7 1 0 0 0 0 25 30 1 0 0 0 0 26 4 1 0 0 0 0 27 26 1 0 0 0 0 28 12 2 0 0 0 0 29 11 2 0 0 0 0 30 19 1 0 0 0 0 31 18 2 0 0 0 0 32 23 2 0 0 0 0 33 25 2 0 0 0 0 34 11 1 0 0 0 0 35 12 1 0 0 0 0 3 36 1 6 0 0 0 15 37 1 6 0 0 0 38 23 1 0 0 0 0 39 25 1 0 0 0 0 40 34 1 0 0 0 0 41 35 1 0 0 0 0 34 42 1 1 0 0 0 35 43 1 6 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 2 46 1 1 0 0 0 6 13 1 0 0 0 0 3 15 1 0 0 0 0 8 27 1 0 0 0 0 22 18 1 0 0 0 0 M END > CHEBI:69874 > ajugatakasin B > A diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. > 3 > (1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate > C34H50O11 > 634.75420 > 634.33531 > 0 > CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1 > InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1 > FFIQZYRUFYKEBN-NVVYUONASA-N > 21728546 > 21682262 $$$$