Mrv0541 08251414082D 84 94 0 0 1 0 999 V2000 2.5529 -4.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7533 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2422 -4.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2945 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2109 -2.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 -3.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0960 0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8893 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1142 -2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2904 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -2.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8946 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2690 -3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -3.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1249 -2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5479 -1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4643 -0.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7207 -2.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6372 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 -3.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0708 -0.7239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4687 -3.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -2.8042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1483 -0.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2900 -0.4756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6626 -2.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3736 -1.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5491 -1.4431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8993 -1.4160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3000 -2.1372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1216 -2.2249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0635 -1.2689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1470 -2.2333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6268 -3.5389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7476 -1.8325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0380 -1.2604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6640 -0.8680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6502 -2.1101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4956 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5225 -1.3404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8950 -3.0182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8115 -2.0537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5210 -2.6257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4375 -1.6613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0510 -2.8312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9031 -4.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 -4.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2959 -2.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 -2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 -0.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3855 -2.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3423 -1.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0903 -0.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1739 -1.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9219 -2.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7995 -0.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 -2.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0947 -3.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0112 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0018 1.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2572 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 -2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9679 -0.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4704 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3343 -1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5606 -1.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -0.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 -2.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3213 -2.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 -1.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9473 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -4.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 -1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6545 -1.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2378 -1.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 -1.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -1.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6685 -3.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 2 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 24 1 2 0 0 0 0 24 13 1 0 0 0 0 24 23 1 0 0 0 0 25 2 1 6 0 0 0 25 14 1 0 0 0 0 26 3 1 0 0 0 0 26 15 2 0 0 0 0 27 13 1 1 0 0 0 27 16 1 0 0 0 0 28 9 1 0 0 0 0 29 10 1 0 0 0 0 30 11 1 0 0 0 0 31 14 1 0 0 0 0 32 17 1 0 0 0 0 32 28 1 0 0 0 0 33 18 1 0 0 0 0 34 17 1 0 0 0 0 34 33 1 0 0 0 0 35 19 1 0 0 0 0 36 22 1 0 0 0 0 36 29 1 0 0 0 0 37 21 1 0 0 0 0 37 31 1 0 0 0 0 38 16 1 0 0 0 0 39 19 1 0 0 0 0 40 20 1 0 0 0 0 41 20 1 0 0 0 0 42 18 1 0 0 0 0 43 15 1 0 0 0 0 44 25 1 0 0 0 0 44 30 1 0 0 0 0 45 26 1 0 0 0 0 45 35 1 0 0 0 0 46 4 1 6 0 0 0 46 12 1 0 0 0 0 46 40 1 0 0 0 0 47 5 1 6 0 0 0 47 21 1 0 0 0 0 47 39 1 0 0 0 0 48 6 1 6 0 0 0 48 22 1 0 0 0 0 48 41 1 0 0 0 0 49 7 1 6 0 0 0 49 38 1 0 0 0 0 49 42 1 0 0 0 0 50 23 2 0 0 0 0 38 51 1 1 0 0 0 52 43 2 0 0 0 0 53 27 1 0 0 0 0 53 42 1 0 0 0 0 54 28 1 0 0 0 0 54 33 1 0 0 0 0 55 30 1 0 0 0 0 55 37 1 0 0 0 0 56 32 1 0 0 0 0 56 36 1 0 0 0 0 57 29 1 0 0 0 0 57 41 1 0 0 0 0 58 31 1 0 0 0 0 58 39 1 0 0 0 0 59 35 1 0 0 0 0 59 43 1 0 0 0 0 60 40 1 0 0 0 0 60 44 1 0 0 0 0 61 34 1 0 0 0 0 61 49 1 0 0 0 0 62 45 1 0 0 0 0 62 47 1 0 0 0 0 63 46 1 0 0 0 0 63 48 1 0 0 0 0 64 8 1 0 0 0 0 65 9 1 0 0 0 0 25 66 1 1 0 0 0 27 67 1 6 0 0 0 28 68 1 1 0 0 0 29 69 1 1 0 0 0 30 70 1 6 0 0 0 31 71 1 1 0 0 0 32 72 1 6 0 0 0 33 73 1 1 0 0 0 34 74 1 6 0 0 0 35 75 1 1 0 0 0 36 76 1 6 0 0 0 37 77 1 6 0 0 0 38 78 1 6 0 0 0 39 79 1 1 0 0 0 40 80 1 1 0 0 0 41 81 1 1 0 0 0 42 82 1 1 0 0 0 44 83 1 1 0 0 0 45 84 1 6 0 0 0 M END > T3D2645 > t3db > [H]\C1=C([H])\[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@]([H])(CC(=C)C=O)C[C@]([H])(O)[C@]4(C)O[C@]3([H])C[C@]2([H])O[C@]2([H])C[C@]3(C)O[C@]4(C)CC[C@]5([H])O[C@]6([H])C[C@]7(C)O[C@]8([H])C(C)=CC(=O)O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C[C@@]([H])(C)[C@@]5([H])O[C@@]4([H])C[C@@]3([H])O[C@@]2([H])C1 > InChI=1S/C49H68O14/c1-24(23-50)13-27-16-38(51)49(7)42(53-27)18-33-34(61-49)17-32-28(54-33)9-8-10-29-36(56-32)22-48(6)41(57-29)20-40-46(4,63-48)12-11-30-44(60-40)25(2)14-31-37(55-30)21-47(5)39(58-31)19-35-45(62-47)26(3)15-43(52)59-35/h8-9,15,23,25,27-42,44-45,51H,1,10-14,16-22H2,2-7H3/b9-8-/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,40+,41-,42-,44-,45-,46-,47+,48+,49+/m1/s1 > WTXGTTBOKVQBGS-ZOTXBKINSA-N > C49H68O14 > 881.0558 > 880.460906884 > 13 > 131 > 100.06527629031883 > 0 > 1 > 0 > 0 > 2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,31,41,44-hexamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal > 3.08 > 3.393613889333331 > -5.26 > 0 > 11 > 0 > 17.896403465084934 > 13.83673571927429 > -3.3075952367020696 > 155.89999999999998 > 225.4783999999999 > 3 > 0 > 4.84e-03 g/l > 2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,31,41,44-hexamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal > 0 > T3D2645 > Brevetoxin > 98112-41-5 > BREVETOXIN PbTx-1 > Organic Compound; Aldehyde; Ether; Ester; Marine Toxin; Animal Toxin; Natural Compound $$$$