Mrv0541 11241416062D 61 66 0 0 0 0 999 V2000 12.4851 -4.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3604 -10.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -9.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -10.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -9.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 -9.3603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6529 -10.1845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3659 -8.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0749 -9.3603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0738 -10.1845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7821 -10.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4982 -10.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7885 -8.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5034 -9.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5206 -7.7163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7964 -8.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2357 -8.1374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2198 -8.9638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0042 -9.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4990 -8.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0243 -7.8946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2971 -7.1122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1220 -7.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5169 -6.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0891 -5.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2638 -5.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8623 -6.4115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9370 -10.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -10.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 -10.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -9.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -10.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -10.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 -9.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -10.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -10.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 -9.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -8.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 -8.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -8.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -10.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -9.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -9.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -10.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -10.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 -8.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 -8.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2116 -9.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 -7.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -7.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0387 -6.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3118 -4.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0659 -11.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0555 -4.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8284 -4.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 -7.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8203 -8.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 -11.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 -11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29 30 1 0 0 0 0 13 16 1 0 0 0 0 29 31 2 0 0 0 0 30 4 1 0 0 0 0 14 18 1 0 0 0 0 4 32 1 0 0 0 0 17 15 1 0 0 0 0 32 33 1 0 0 0 0 15 16 1 0 0 0 0 33 34 1 0 0 0 0 17 18 1 0 0 0 0 33 35 2 0 0 0 0 9 10 1 0 0 0 0 34 36 1 0 0 0 0 6 7 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 4 3 1 0 0 0 0 38 39 2 0 0 0 0 5 4 1 0 0 0 0 38 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 1 0 0 0 0 19 20 1 0 0 0 0 37 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 21 17 1 0 0 0 0 43 44 1 0 0 0 0 22 23 1 0 0 0 0 44 45 2 0 0 0 0 9 13 1 0 0 0 0 45 46 1 0 0 0 0 10 11 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 11 12 1 0 0 0 0 6 48 1 6 0 0 0 12 14 1 0 0 0 0 9 49 1 1 0 0 0 13 14 2 0 0 0 0 18 50 1 6 0 0 0 6 8 1 0 0 0 0 17 51 1 1 0 0 0 27 22 1 0 0 0 0 15 52 1 6 0 0 0 23 24 1 0 0 0 0 27 53 1 1 0 0 0 25 1 1 1 0 0 0 24 25 1 0 0 0 0 1 54 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 22 1 0 0 0 0 10 55 1 6 0 0 0 7 2 1 0 0 0 0 1 56 1 0 0 0 0 7 28 1 1 0 0 0 1 57 1 0 0 0 0 2 10 1 0 0 0 0 22 58 1 1 0 0 0 28 29 1 0 0 0 0 21 59 1 6 0 0 0 2 60 1 0 0 0 0 9 8 1 0 0 0 0 2 61 1 0 0 0 0 M END > CHEBI:66171 > saponaceol A > A tetracyclic triterpenoid isolated from Tricholoma saponaceum. > 3 > rel-methyl N-(3-hydroxy-3-methyl-5-oxo-5-{[(2a,3b,12a,21S,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl)phenylalaninate > C46H69NO11 > 812.04020 > 811.48706 > 0 > COC(=O)C(Cc1ccccc1)NC(=O)CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H]2CC[C@@H](O[C@@H]2O)C(C)(C)O)C1(C)C > InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39+,43?,44-,45+,46+/m1/s1 > ZEGGEDOMPWZJBY-HACSTSGFSA-N > 9893090 > 15256717 $$$$