Ketcher 02071814492D 1 1.00000 0.00000 0 43 46 0 1 0 999 V2000 13.2357 -3.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 -5.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0528 -5.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6405 -4.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3697 -4.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 -6.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3697 -5.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3697 -7.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3697 -8.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 -8.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5037 -8.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1018 -8.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5037 -9.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3697 -10.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6377 -10.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1867 -2.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0528 -2.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9188 -2.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7848 -2.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3829 -2.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5169 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6508 -2.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0528 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9188 -3.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1018 -5.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1018 -6.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1018 -4.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1018 -3.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5169 -2.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3829 -3.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 -9.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7717 -8.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -8.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -8.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0395 -9.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9057 -10.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7717 -9.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -7.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1735 -10.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1735 -8.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -11.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7717 -6.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 -6.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 27 23 1 0 0 0 27 1 1 0 0 0 25 2 1 0 0 0 25 3 1 0 0 0 23 4 1 0 0 0 1 5 1 0 0 0 2 6 2 0 0 0 2 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 31 14 1 0 0 0 13 15 1 6 0 0 3 4 1 0 0 0 5 7 1 0 0 0 13 14 1 0 0 0 23 17 1 0 0 0 17 16 1 6 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 22 1 0 0 0 22 29 1 0 0 0 29 20 1 0 0 0 29 21 1 0 0 0 23 24 1 6 0 0 25 26 1 6 0 0 27 28 1 1 0 0 29 30 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 33 38 1 1 0 0 35 39 1 1 0 0 34 40 1 6 0 0 36 41 1 6 0 0 38 42 2 0 0 0 38 43 1 0 0 0 37 15 1 1 0 0 M CHG 1 43 -1 M END > CHEBI:139278 > calcidiol 3-O-(beta-D-glucuronate) > A steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. > 3 > calcidiol 3-O-(beta-D-glucuronide)(1-); calcidiol 3-O-(beta-D-glucuronide)(1-); calcidiol 3-O-(beta-D-glucuronide); calcidiol 3-O-(beta-D-glucuronide); 25-hydroxyvitamin D3 3-O-(beta-D-glucuronide)(1-); 25-hydroxyvitamin D3 3-O-(beta-D-glucuronate) > (1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexyl beta-D-glucopyranosiduronate > C33H51O8 > 575.755 > 575.35894 > -1 > C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C > InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/p-1/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1 > RYOQRDXVFJRWFJ-VIVSZJOJSA-M > 24641623 $$$$