CDK 1029232203 50 55 0 0 0 0 0 0 0 0999 V2000 5.7158 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 -0.3356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5165 0.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5428 -0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7360 0.2775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3555 -1.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 0.9920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5564 0.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 1.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.0946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1889 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 2.5361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4241 3.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 3.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1471 2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 4.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 2.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 3.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 4.5469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1421 4.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 5.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 4.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 4.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 5.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 4.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 5.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 4 7 1 6 0 0 0 8 4 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 11 5 1 0 0 0 0 6 12 1 6 0 0 0 13 6 1 0 0 0 0 8 14 1 6 0 0 0 9 15 1 0 0 0 0 11 16 1 1 0 0 0 13 17 1 1 0 0 0 18 13 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 1 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 25 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 1 0 0 0 28 32 1 0 0 0 0 33 30 1 0 0 0 0 30 34 1 0 0 0 0 35 33 1 0 0 0 0 33 36 1 1 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 6 0 0 0 38 41 2 0 0 0 0 42 39 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 6 0 0 0 43 46 1 0 0 0 0 44 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 50 1 0 0 0 0 8 11 1 0 0 0 0 27 29 1 0 0 0 0 32 33 1 0 0 0 0 37 39 1 0 0 0 0 42 43 1 0 0 0 0 47 48 1 0 0 0 0 M END > CHEBI:205337 > Bacteriohop-6-enetetrol carbapseudopentose ether > 2 > (1S,2S,3R,4R)-5-[(2S,3R,4R)-7-[(3R,5aR,5bR,11aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol > C41H71NO8 > 706.018 > 705.51797 > 0 > O(C1[C@@](O)([C@@H](O)[C@@H]([C@H]1N)O)CO)C[C@H](O)[C@H](O)[C@H](O)CCC([C@@H]2C3[C@](C4[C@@]([C@@]5(C=CC6C(CCC[C@@]6(C5CC4)C)(C)C)C)(C)CC3)(C)CC2)C > InChI=1S/C41H71NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h15,20,23-35,43-49H,8-14,16-19,21-22,42H2,1-7H3/t23?,24-,25?,26-,27+,28?,29?,30?,31-,32-,33-,34+,35?,37+,38+,39-,40-,41+/m1/s1 > XHSSMWRWGCTRFX-WHFOOSDBSA-N $$$$