Marvin 10031216402D 60 63 0 0 0 0 999 V2000 -2.4809 0.8457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4809 0.0182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7761 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 0.8457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0598 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 1.2566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3683 0.8353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3868 2.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 2.0671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0849 1.2421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8669 0.9771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3600 1.6418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8826 2.3113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0647 1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 2.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 0.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -0.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 0.8381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 1.2501 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3338 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -1.2215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 3.1106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5047 3.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 4.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 2.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 1.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 2.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 4.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 4.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 5.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 5.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 4.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -1.6315 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9943 -1.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -0.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 23 1 1 0 0 0 2 3 1 0 0 0 0 2 24 1 6 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 6 0 0 0 10 14 1 0 0 0 0 10 19 1 1 0 0 0 13 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 17 13 1 0 0 0 0 13 20 1 1 0 0 0 14 15 1 0 0 0 0 14 21 1 6 0 0 0 15 16 1 0 0 0 0 15 30 1 6 0 0 0 16 17 1 0 0 0 0 16 45 1 1 0 0 0 17 32 1 0 0 0 0 17 60 1 6 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 29 55 1 0 0 0 0 29 56 2 0 0 0 0 29 57 2 0 0 0 0 30 31 1 0 0 0 0 31 58 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 46 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 44 1 0 0 0 0 37 52 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 51 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 M CHG 2 26 -1 55 -1 M END > CHEBI:68597 > clathsterol(2-) > A steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. > 3 > clathsterol dianion > (2alpha,3beta,15alpha,16beta,24xi)-15-(acetyloxy)-22,23-bis(butanoyloxy)-16-hydroxystigmastane-2,3-diyl disulfate > C39H64O15S2 > 837.04600 > 836.36976 > -2 > [H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O > InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1 > QZCHAQYTIIGVHJ-HXIPBOOUSA-L $$$$