Ketcher 09011716312D 1 1.00000 0.00000 0 33 36 0 1 0 999 V2000 4.3026 -3.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 -4.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -5.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -5.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -4.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7178 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3057 -3.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -3.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -3.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -4.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -4.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -3.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 -3.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 -2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 -4.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5839 -2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 -5.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -5.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -5.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -5.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -6.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7087 -1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8427 -1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 -1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 -0.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4407 -1.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7178 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -1.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9766 -1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 12 14 1 0 0 0 14 7 1 0 0 0 10 6 1 0 0 0 5 10 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 22 5 1 0 0 0 5 9 1 1 0 0 5 1 1 0 0 0 29 8 1 0 0 0 6 30 1 0 0 0 8 7 1 0 0 0 4 21 1 0 0 0 22 3 1 0 0 0 22 4 1 0 0 0 2 1 1 0 0 0 19 3 1 0 0 0 19 2 1 0 0 0 10 11 1 6 0 0 12 13 1 1 0 0 14 17 1 6 0 0 15 16 1 1 0 0 29 18 1 6 0 0 19 20 1 6 0 0 22 23 1 6 0 0 24 25 1 0 0 0 24 26 1 0 0 0 32 25 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 29 32 1 0 0 0 30 31 1 6 0 0 32 33 1 6 0 0 M END > CHEBI:81276 > allodeoxycholic acid > An allo-bile acid that is 5?-cholan-24-oic acid bearing two ?-hydroxy substituents at position 3 and 12. > 3 > 5alpha-Deoxycholic acid; 5alpha-deoxycholic acid; 3alpha,12alpha-Dihydroxy-5alpha-cholanoic acid; (3alpha,5alpha,12alpha)-3,12-dihydroxycholan-24-oic acid > 3alpha,12alpha-dihydroxy-5alpha-cholan-24-oic acid > C24H40O4 > 392.573 > 392.29266 > 0 > C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C > InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 > KXGVEGMKQFWNSR-WFTUMUMQSA-N > 3219880 > C17687 > LMST04010044 > 14216431; 19464381; 26142515; 3728645; 5640504; 5797529; 6031333; 6048661; 7326029; 7662670; 835057 $$$$