ChEBI Marvin 10181011552D 33 36 0 0 1 0 999 V2000 19.1497 -9.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4351 -10.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7207 -9.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0062 -10.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2917 -8.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0062 -8.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1497 -7.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1337 -8.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6488 -8.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4351 -8.5718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4351 -9.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8641 -8.5718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8641 -9.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1497 -8.9843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1497 -8.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8641 -7.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6488 -7.4918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2917 -9.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5772 -10.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4351 -7.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7206 -7.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6488 -6.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9343 -6.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3633 -6.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0778 -6.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3633 -7.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8641 -6.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7207 -8.9843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7207 -8.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9028 -6.6668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.9028 -5.8208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.7278 -6.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9028 -7.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 0 0 0 0 14 10 1 0 0 0 0 14 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 18 1 0 0 0 0 18 5 1 0 0 0 0 5 6 1 0 0 0 0 6 28 1 0 0 0 0 28 10 1 0 0 0 0 10 20 1 0 0 0 0 20 7 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 16 12 1 0 0 0 0 17 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 6 0 0 0 12 13 1 6 0 0 0 14 15 1 1 0 0 0 17 26 1 6 0 0 0 17 22 1 0 0 0 0 22 24 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 1 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 16 27 1 1 0 0 0 28 29 1 1 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 M CHG 1 31 -1 M END > CHEBI:57782 > cortisol 21-sulfate(1-) > Conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. > 3 > cortisol 21-sulfate anion; cortisol 21-sulfate > 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl sulfate > C21H29O8S > 441.51500 > 441.15886 > -1 > [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O > InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1 > JOVLCJDINAUYJW-VWUMJDOOSA-M > 5182572 $$$$