Mrv0541 08291401202D 71 77 0 0 1 0 999 V2000 2.6814 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 3.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 2.5210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5775 -2.7370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0666 0.9338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2087 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 0.9159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7291 0.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1976 1.0359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7389 2.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0153 0.2333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6558 -0.5093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2118 -0.0004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9746 -0.2826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1707 0.8418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5666 0.2826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8330 -0.5693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9369 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9023 1.7423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8381 0.2933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3188 1.1397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3697 0.1133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3910 1.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7342 1.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -1.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -1.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 0.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 0.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -1.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 2.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -1.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 3.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -3.4796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 0.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 1.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 0.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 1.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -0.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -0.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 0.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 0.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -1.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 0 12 11 1 0 0 0 0 14 13 1 0 0 0 0 18 2 1 1 0 0 0 18 11 1 0 0 0 0 18 16 1 0 0 0 0 19 3 1 1 0 0 0 19 10 1 0 0 0 0 20 4 1 0 0 0 0 21 5 1 0 0 0 0 22 6 1 0 0 0 0 23 17 1 0 0 0 0 24 15 1 0 0 0 0 24 23 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 27 23 1 0 0 0 0 28 27 1 0 0 0 0 30 29 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 28 1 0 0 0 0 34 19 1 0 0 0 0 36 7 1 1 0 0 0 36 14 1 0 0 0 0 36 31 1 0 0 0 0 37 8 1 1 0 0 0 37 20 1 0 0 0 0 37 35 1 0 0 0 0 38 9 1 6 0 0 0 38 25 1 0 0 0 0 38 27 1 0 0 0 0 39 15 1 0 0 0 0 39 32 1 0 0 0 0 39 36 1 0 0 0 0 40 24 1 0 0 0 0 40 32 1 0 0 0 0 40 33 1 0 0 0 0 41 26 1 0 0 0 0 41 31 1 0 0 0 0 42 16 1 0 0 0 0 42 17 1 0 0 0 0 42 25 1 0 0 0 0 20 43 1 6 0 0 0 44 21 2 0 0 0 0 45 22 2 0 0 0 0 28 46 1 1 0 0 0 47 34 2 0 0 0 0 48 35 2 0 0 0 0 37 49 1 6 0 0 0 38 50 1 1 0 0 0 40 51 1 6 0 0 0 41 52 1 6 0 0 0 53 21 1 0 0 0 0 29 53 1 6 0 0 0 54 22 1 0 0 0 0 30 54 1 6 0 0 0 26 55 1 1 0 0 0 55 35 1 0 0 0 0 33 56 1 6 0 0 0 56 34 1 0 0 0 0 39 57 1 6 0 0 0 57 41 1 0 0 0 0 18 58 1 6 0 0 0 19 59 1 6 0 0 0 20 60 1 6 0 0 0 23 61 1 1 0 0 0 24 62 1 6 0 0 0 25 63 1 6 0 0 0 26 64 1 6 0 0 0 27 65 1 6 0 0 0 28 66 1 6 0 0 0 29 67 1 1 0 0 0 30 68 1 1 0 0 0 31 69 1 1 0 0 0 32 70 1 1 0 0 0 33 71 1 1 0 0 0 M END > CHEM003082 > chemdb > [H][C@](C)(O)[C@](C)(O)C(=O)O[C@@]1([H])CC[C@@]2(C)[C@]3([H])[C@@]([H])(OC(C)=O)[C@@]([H])(OC(C)=O)[C@@]4([H])[C@@]5(O)[C@@]([H])(C[C@]24O[C@]13O)[C@]1([H])CN2C[C@@]([H])(C)CC[C@@]2([H])[C@@](C)(O)[C@@]1([H])[C@@]([H])(O)[C@]5([H])OC(=O)[C@]([H])(C)CC > InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1 > BFLXOMFFVWQPAZ-WLZWUCNJSA-N > C41H63NO15 > 809.9366 > 809.419770351 > 12 > 120 > 85.50709406544686 > 0 > 6 > 0 > 0 > (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-bis(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2S,3R)-2,3-dihydroxy-2-methylbutanoate > 1.76 > 0.6862819253333327 > -2.78 > 1 > 7 > 1 > 11.707953129092132 > 10.74615866342235 > 7.97103010881594 > 239.0499999999999 > 196.25940000000008 > 12 > 0 > 1.34e+00 g/l > protoveratrine B > 0 > T3D4122 > Protoveratrine B > 124-97-0 > Organic Compound; Amine; Ester; Plant Toxin; Natural Compound; PFAS; Phytotoxin $$$$