Marvin 08121016372D 27 30 0 0 1 0 999 V2000 12.9464 -6.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4474 -7.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9464 -5.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4474 -4.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4313 -5.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0184 -6.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -5.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2014 -4.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0184 -7.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 -6.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5895 -6.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4474 -6.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4474 -5.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -6.0982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7329 -6.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1617 -5.2732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1617 -4.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1617 -6.0982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1617 -6.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -6.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 -8.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4644 -6.9414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1789 -7.3539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -7.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5895 -7.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 14 1 0 0 0 0 20 18 1 0 0 0 0 20 1 1 0 0 0 0 14 16 1 0 0 0 0 14 2 1 0 0 0 0 18 3 1 0 0 0 0 18 4 1 0 0 0 0 5 1 1 0 0 0 0 16 6 1 0 0 0 0 16 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 27 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 8 10 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 1 0 0 0 16 17 1 6 0 0 0 18 19 1 1 0 0 0 20 21 1 6 0 0 0 25 22 2 0 0 0 0 25 23 2 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 M CHG 1 24 -1 M END > CHEBI:60050 > estrone 3-sulfate(1-) > The conjugate base of estrone 3-sulfate; major species at pH 7.3. > 3 > estrone 3-sulfate anion; estrone 3-sulfate > 17-oxoestra-1,3,5(10)-trien-3-yl sulfate > C18H21O5S > 349.42100 > 349.11152 > -1 > [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21 > InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1 > JKKFKPJIXZFSSB-CBZIJGRNSA-M $$$$