Mrv1652310011601002D 57 61 0 0 1 0 999 V2000 0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 4.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 3.9658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8983 2.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2423 2.6152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3571 3.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8059 3.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5544 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 2.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0832 0.2875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8953 0.1422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8029 1.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4271 0.7729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2392 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 1.6941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6180 2.9057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1817 3.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7965 5.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 5.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 6.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -0.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 -0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 1.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 1.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 -0.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1468 1.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 4.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 3.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 0.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 1.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3635 -0.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7074 -0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 0.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 0.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 15 1 1 1 0 0 0 15 4 1 0 0 0 0 16 12 1 0 0 0 0 16 13 1 0 0 0 0 17 8 1 0 0 0 0 17 12 1 0 0 0 0 18 5 1 0 0 0 0 18 15 1 0 0 0 0 19 6 1 0 0 0 0 20 9 1 0 0 0 0 21 13 1 0 0 0 0 22 7 1 0 0 0 0 23 14 1 0 0 0 0 24 19 1 0 0 0 0 24 20 1 0 0 0 0 24 21 1 0 0 0 0 26 25 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 28 29 1 1 0 0 0 30 27 1 0 0 0 0 31 2 1 6 0 0 0 31 10 1 0 0 0 0 31 16 1 0 0 0 0 31 20 1 0 0 0 0 32 3 1 6 0 0 0 32 11 1 0 0 0 0 32 18 1 0 0 0 0 32 19 1 0 0 0 0 33 14 1 4 0 0 0 33 22 2 0 0 0 0 34 21 1 0 0 0 0 35 22 1 0 0 0 0 36 23 2 0 0 0 0 37 23 1 0 0 0 0 25 38 1 6 0 0 0 26 39 1 1 0 0 0 27 40 1 1 0 0 0 41 29 2 0 0 0 0 42 29 1 0 0 0 0 17 43 1 1 0 0 0 30 43 1 6 0 0 0 44 28 1 0 0 0 0 44 30 1 0 0 0 0 15 45 1 6 0 0 0 16 46 1 6 0 0 0 17 47 1 6 0 0 0 48 18 1 0 0 0 0 19 49 1 1 0 0 0 20 50 1 1 0 0 0 51 21 1 0 0 0 0 24 52 1 6 0 0 0 25 53 1 1 0 0 0 26 54 1 6 0 0 0 27 55 1 6 0 0 0 28 56 1 1 0 0 0 30 57 1 1 0 0 0 M END > BMDB0002579 > bmdb > [H][C@@](C)(CCC(O)=NCC(O)=O)C1([H])CC[C@@]2([H])[C@]3([H])C([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O > InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21?,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 > ABFZMYIIUREPLL-UJTPFOFVSA-N > C32H51NO11 > 625.756 > 625.346211466 > 12 > 95 > 67.88588545865308 > 0 > 7 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.99 > 1.7456244362520645 > -3.75 > 1 > 5 > -2 > 3.9907155727518737 > 3.325075894554324 > 1.898357469982334 > 206.56999999999996 > 154.87970000000004 > 9 > 0 > 1.11e-01 g/l > (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15R)-14-[(2R)-4-(carboxymethyl-C-hydroxycarbonimidoyl)butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > BMDB0002579 > Glycochenodeoxycholic acid 3-glucuronide > Glycochenodeoxycholic acid 3-glucuronide $$$$