Marvin 02200614342D 60 63 0 0 0 0 999 V2000 -1.3347 0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -0.3121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0635 -0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -1.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 1.7414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7363 -2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -1.9512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 2.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8189 2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 3.3274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 2.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 2.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -1.5256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5428 -0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -0.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -0.3449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7090 -1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -1.0602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1229 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -0.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -0.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 0.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 2.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -1.9597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6159 -3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -4.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -2.7847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8131 -3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 2.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3213 3.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 2.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1728 2.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 0.6896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6326 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 4.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 3.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 3.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 4.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 4.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 5.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 5.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 2.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 2.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29 1 1 0 0 0 0 1 3 1 0 0 0 0 3 31 1 0 0 0 0 7 29 1 0 0 0 0 59 7 1 0 0 0 0 59 35 1 0 0 0 0 31 5 1 0 0 0 0 39 5 1 6 0 0 0 39 33 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 6 0 0 0 5 6 1 0 0 0 0 7 50 1 6 0 0 0 33 10 1 0 0 0 0 18 10 1 0 0 0 0 10 8 1 0 0 0 0 18 11 1 6 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 1 0 0 0 12 15 1 0 0 0 0 14 13 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 44 1 0 0 0 0 44 46 1 0 0 0 0 46 17 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 20 19 2 0 0 0 0 20 22 1 0 0 0 0 35 37 1 0 0 0 0 37 21 2 0 0 0 0 12 21 1 0 0 0 0 48 23 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 24 27 1 1 0 0 0 27 25 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 39 42 1 0 0 0 0 42 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 1 0 0 0 44 45 1 1 0 0 0 46 47 1 1 0 0 0 48 49 1 6 0 0 0 50 51 1 0 0 0 0 53 51 1 0 0 0 0 51 54 2 0 0 0 0 56 52 1 0 0 0 0 56 55 2 0 0 0 0 52 53 2 0 0 0 0 54 55 1 0 0 0 0 56 58 1 0 0 0 0 58 57 1 0 0 0 0 59 60 1 0 0 0 0 M END > CHEBI:35212 > apratoxin A > An aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. > 3 > N-((2E)-3-((4S)-4,5-dihydro-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline-(4-1(6))-lactone; apratoxin A; (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone > 7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline) > C45H69N5O8S > 840.12426 > 839.48669 > 0 > [H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C(C)(C)C > InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1 > KXUJXPZXILTXDA-CKIYSKEDSA-N > 9181215 > 350791-64-9 > 9181215 > 350791-64-9 > Apratoxin_A > 11389621; 18461997 $$$$