Mrv1652304292205442D 65 69 0 0 1 0 999 V2000 6.4599 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6974 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1099 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6974 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -3.4914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4599 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 -4.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -5.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -4.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -3.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9849 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3974 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2224 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -1.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2224 -0.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6349 0.0809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4599 0.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8724 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7474 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9224 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -1.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9224 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 0.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6849 0.0809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2724 -0.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6849 -1.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9349 -1.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1099 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6974 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 1 0 0 0 1 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 1 34 1 6 0 0 0 33 35 1 6 0 0 0 35 36 1 0 0 0 0 32 37 1 1 0 0 0 31 38 1 6 0 0 0 28 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 19 41 1 0 0 0 0 41 42 1 6 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 6 0 0 0 47 50 1 1 0 0 0 46 51 1 6 0 0 0 45 52 1 1 0 0 0 40 53 1 6 0 0 0 6 54 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 4 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 3 62 1 0 0 0 0 62 63 1 1 0 0 0 61 64 1 1 0 0 0 60 65 1 6 0 0 0 M END > NP0082663 > NP-MRD > CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]3O[C@@H]3[C@@H](O)[C@@H](O)[C@H](C)O[C@H]3O1)[C@@H]2OC(=O)C(\C)=C/C > InChI=1S/C45H76O20/c1-7-9-15-18-26-19-16-13-11-10-12-14-17-20-28(47)61-39-36(63-42-35(54)32(51)29(48)23(4)56-42)25(6)58-45(40(39)62-41(55)22(3)8-2)65-38-34(53)31(50)27(21-46)60-44(38)64-37-33(52)30(49)24(5)57-43(37)59-26/h8,23-27,29-40,42-46,48-54H,7,9-21H2,1-6H3/b22-8-/t23-,24+,25+,26-,27+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,42-,43+,44-,45+/m1/s1 > MDEMDKARDFUEHH-QLQPQKRASA-N > C45H76O20 > 937.083 > 936.492994847 > 18 > 141 > 98.3469497104253 > 0 > 8 > 0 > 0 > (1S,3S,4R,5R,6S,8R,10R,11S,12R,13S,15R,17R,29S,30R,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{10,15}]tritriacontan-33-yl (2Z)-2-methylbut-2-enoate > 1.92 > 3.804659927333332 > -3.27 > 1 > 5 > 0 > 12.519903217969453 > 12.012580245069659 > -2.981083802044763 > 288.28 > 224.11280000000002 > 10 > 0 > 4.98e-01 g/l > (1S,3S,4R,5R,6S,8R,10R,11S,12R,13S,15R,17R,29S,30R,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{10,15}]tritriacontan-33-yl (2Z)-2-methylbut-2-enoate > 0 > NP0082663 > Scammonin VI $$$$