CDK 1030232201 52 56 0 0 0 0 0 0 0 0999 V2000 6.4302 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 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 7.8591 0.0000 0.0000 C 0 0 0 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 4.2868 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 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 5.7157 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 C 0 0 0 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 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 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 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 2 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 1 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 2 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 2.4859 2.5361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4241 3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 3.1492 0.0000 C 0 0 1 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 2.7830 3.9338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8449 2.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 2.2916 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 4.3970 3.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 4.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0801 5.3315 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 4.4391 5.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 4.4364 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 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 6 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 1 0 0 0 12 9 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 6 0 0 0 12 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 24 21 1 0 0 0 0 25 24 1 0 0 0 0 24 26 1 1 0 0 0 27 25 1 0 0 0 0 25 28 1 1 0 0 0 29 27 1 0 0 0 0 27 30 1 1 0 0 0 28 31 1 0 0 0 0 32 29 1 0 0 0 0 29 33 1 1 0 0 0 30 34 1 0 0 0 0 35 32 1 0 0 0 0 32 36 1 1 0 0 0 37 35 1 0 0 0 0 35 38 1 1 0 0 0 36 39 1 0 0 0 0 40 37 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 6 0 0 0 43 40 1 0 0 0 0 41 44 1 0 0 0 0 45 43 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 6 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 29 31 1 0 0 0 0 34 35 1 0 0 0 0 40 39 1 6 0 0 0 45 44 1 6 0 0 0 49 50 1 0 0 0 0 M END > CHEBI:215298 > (32R,33R,34S)-35-O-propionyl bacteriohopanetetrol acetate > 2 > [(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctyl] propanoate > C44H72O8 > 729.052 > 728.52272 > 0 > O=C(OC[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)CC[C@H]([C@@H]1[C@H]2[C@]([C@@H]3[C@@]([C@]4([C@@H]([C@@]5([C@H](C(CCC5)(C)C)CC4)C)CC3)C)(C)CC2)(C)CC1)C)CC > InChI=1S/C44H72O8/c1-12-38(48)49-26-34(51-29(4)46)39(52-30(5)47)33(50-28(3)45)15-14-27(2)31-18-23-41(8)32(31)19-24-43(10)36(41)16-17-37-42(9)22-13-21-40(6,7)35(42)20-25-44(37,43)11/h27,31-37,39H,12-26H2,1-11H3/t27-,31-,32+,33-,34+,35+,36-,37-,39-,41+,42+,43-,44-/m1/s1 > XJYYUOGFRFRJTA-OIIWQIRMSA-N $$$$