Ketcher 08081709192D 1 1.00000 0.00000 0 32 35 0 1 0 999 V2000 -2.0641 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 2.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 -1.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 9 1 0 0 0 16 15 1 0 0 0 16 10 1 0 0 0 13 8 1 0 0 0 13 7 1 0 0 0 15 13 1 0 0 0 15 6 2 0 0 0 7 4 1 0 0 0 7 12 1 1 0 0 7 1 1 0 0 0 11 28 1 0 0 0 8 9 1 0 0 0 11 10 1 0 0 0 5 6 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 2 1 1 0 0 0 30 3 1 0 0 0 30 2 1 0 0 0 13 14 1 6 0 0 16 19 1 6 0 0 17 18 1 1 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 26 1 0 0 0 26 28 1 0 0 0 22 27 1 0 0 0 24 22 1 0 0 0 22 23 1 0 0 0 26 25 1 6 0 0 28 29 1 6 0 0 30 31 1 1 0 0 22 32 1 0 0 0 M END > CHEBI:137057 > cholesta-5,7-dien-3beta,25-diol > A cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. > 3 > Cholesta-5,7-diene-3beta,25-diol; cholesta-5,7-dien-3beta,25-diol; 7-Dehydro-25-hydroxycholesterol; 3beta,25-dihydroxycholesta-5,7-diene; 25-OH-7-DHC; 25-Hydroxyprovitamin D3; 25-Hydroxy-7-dehydrocholesterol; (3beta)-cholesta-5,7-diene-3,25-diol > cholesta-5,7-dien-3beta,25-diol > C27H44O2 > 400.638 > 400.33413 > 0 > C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)(C)O)C)[H])[H])C)[H])C > InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3/t18-,20+,22-,23+,24+,26+,27-/m1/s1 > JJFYNCJHSCTBPW-TVQCKQBJSA-N > 22145-68-2 > 5122777 > 22145-68-2 > 10406093; 11476936; 25017465; 26638999; 675737; 9014337; 9014338; 944193 $$$$