Mrv0541 08251413542D 60 64 0 0 0 0 999 V2000 5.0893 1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 -1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 3.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 0.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 -2.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 1.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -2.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 0.3511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 1.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 0.6175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -2.7793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -2.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 0.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -1.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -0.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 3.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 3.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -2.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -3.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 2.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 1.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 1.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 1.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 -0.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -3.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 -1.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 -2.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 1.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -2.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 15 1 1 0 0 0 0 15 2 1 0 0 0 0 16 3 1 0 0 0 0 17 8 1 0 0 0 0 17 11 1 0 0 0 0 18 6 2 0 0 0 0 19 9 1 0 0 0 0 19 18 1 0 0 0 0 20 7 2 0 0 0 0 20 18 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 23 12 1 0 0 0 0 24 8 1 0 0 0 0 25 15 1 0 0 0 0 27 26 1 0 0 0 0 28 16 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 24 1 0 0 0 0 32 25 1 0 0 0 0 33 26 1 0 0 0 0 34 19 2 0 0 0 0 35 23 1 0 0 0 0 36 27 1 0 0 0 0 37 10 1 0 0 0 0 37 13 1 0 0 0 0 37 14 1 0 0 0 0 38 16 1 4 0 0 0 38 31 2 0 0 0 0 39 21 1 4 0 0 0 39 28 2 0 0 0 0 40 22 1 4 0 0 0 40 29 2 0 0 0 0 41 23 1 4 0 0 0 41 33 2 0 0 0 0 42 20 1 0 0 0 0 42 34 1 0 0 0 0 43 25 1 4 0 0 0 43 30 2 0 0 0 0 44 26 1 4 0 0 0 44 32 2 0 0 0 0 45 11 1 0 0 0 0 45 24 1 0 0 0 0 45 35 1 0 0 0 0 46 13 1 0 0 0 0 47 14 1 0 0 0 0 48 17 1 0 0 0 0 49 27 1 0 0 0 0 50 28 1 0 0 0 0 51 29 1 0 0 0 0 52 30 1 0 0 0 0 53 31 1 0 0 0 0 54 32 1 0 0 0 0 55 33 1 0 0 0 0 56 35 2 0 0 0 0 57 36 2 0 0 0 0 58 36 1 0 0 0 0 59 37 1 0 0 0 0 60 12 1 0 0 0 0 60 34 1 0 0 0 0 M END > T3D2473 > t3db > CC(C)C1N=C(O)C(CC(O)(CO)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2 > InChI=1S/C37H50N8O14S/c1-15(2)25-32(54)44-26(27(49)36(57)58)33(55)41-23-12-60-34-19(18-6-4-5-7-20(18)42-34)9-21(29(51)40-22(30(52)43-25)10-37(59,13-46)14-47)39-28(50)16(3)38-31(53)24-8-17(48)11-45(24)35(23)56/h4-7,15-17,21-27,42,46-49,59H,8-14H2,1-3H3,(H,38,53)(H,39,50)(H,40,51)(H,41,55)(H,43,52)(H,44,54)(H,57,58) > CUMAQJMTVOVGKD-UHFFFAOYSA-N > C37H50N8O14S > 862.903 > 862.316719038 > 20 > 110 > 84.30551473241165 > 0 > 13 > 0 > 0 > 2-{28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-23-methyl-15-oxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl}-2-hydroxyacetic acid > -0.13 > -3.1041174742993722 > -3.60 > 1 > 5 > -1 > 2.4720055497028506 > 1.8076780589935102 > 7.276224035527091 > 370.09 > 209.3450000000001 > 7 > 0 > 2.19e-01 g/l > {28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl}(hydroxy)acetic acid > 0 > T3D2473 > Phallisacin > 58286-46-7 > {28-[2,3-Dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-31-isopropyl-23-methyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriac onta-3(11),4,6,8-tetraen-34-yl}(hydroxy)acetic acid > Organic Compound; Amine; Ether; Amide; Mycotoxin; Phallotoxin; Fungal Toxin; Natural Compound $$$$