Marvin 06041316542D 38 40 0 0 1 0 999 V2000 2.5165 -2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -3.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -2.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -4.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -3.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -5.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -6.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -6.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -5.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -7.0959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8021 -7.5084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3732 -7.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -1.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7301 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -2.3035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7301 -1.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -3.3835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2310 -4.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -2.5585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2310 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 -1.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -7.0959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2310 -7.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -8.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -8.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -8.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 -8.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -8.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 -8.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 27 23 1 0 0 0 0 27 1 1 0 0 0 0 25 2 1 0 0 0 0 25 3 1 0 0 0 0 23 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 31 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 31 14 1 0 0 0 0 13 15 1 6 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 13 14 1 0 0 0 0 23 17 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 22 29 1 0 0 0 0 29 20 1 0 0 0 0 29 21 1 0 0 0 0 23 24 1 6 0 0 0 25 26 1 6 0 0 0 27 28 1 1 0 0 0 29 30 1 0 0 0 0 31 32 1 1 0 0 0 14 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEBI:73929 > 1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3 > A hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2. > 3 > (1R,2R,3R,5Z,7E)-2-(4-hydroxybutoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol > C31H52O5 > 504.74160 > 504.38147 > 0 > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O > InChI=1S/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1 > WONSAWOUOLMNHF-FCDOGPSYSA-N > 7837341 > LMST03020508 $$$$