Mrv0541 02231219242D 84 90 0 0 1 0 999 V2000 23.2616 -15.3653 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.1732 -4.5942 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 -7.9007 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.8995 -8.8551 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3194 -18.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0519 -21.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5845 -21.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5563 -16.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8378 -12.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4461 -7.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7595 -5.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5442 -5.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7704 -7.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 -10.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8742 -11.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4595 -4.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5870 -3.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6431 -9.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1557 -8.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8870 -5.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7929 -7.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1332 -8.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6837 -9.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1153 -8.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1325 -14.2408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2597 -12.3322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9143 -7.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8981 -8.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7993 -6.0392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1960 -6.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6329 -7.7017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0339 -19.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0339 -20.0889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3194 -20.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6050 -20.0889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8542 -20.5071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8145 -19.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3194 -18.8514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6050 -19.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8475 -21.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8145 -20.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3327 -21.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2960 -19.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5918 -21.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0895 -20.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0339 -18.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0709 -18.2283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0758 -21.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8606 -19.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3075 -20.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3006 -21.3724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8781 -18.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5199 -17.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1345 -17.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9418 -17.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1980 -16.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6471 -15.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0053 -16.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0689 -15.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3252 -14.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3888 -13.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1961 -13.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4524 -12.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1708 -6.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9912 -6.1109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8339 -6.7763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1613 -6.9181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5160 -11.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0266 -6.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3233 -11.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5795 -10.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6250 -6.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0828 -8.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2362 -7.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8359 -9.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7953 -10.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3638 -10.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0217 -7.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5848 -5.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1038 -20.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8936 -20.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1765 -19.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4666 -18.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8501 -22.0264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 20 2 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 3 22 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 4 24 2 0 0 0 0 38 5 1 6 0 0 0 42 6 1 6 0 0 0 51 7 1 6 0 0 0 8 58 2 0 0 0 0 9 61 2 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 64 11 1 1 0 0 0 65 12 1 1 0 0 0 13 69 1 0 0 0 0 14 68 2 0 0 0 0 70 15 1 1 0 0 0 18 75 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 63 1 0 0 0 0 26 68 1 0 0 0 0 67 27 1 6 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 73 2 0 0 0 0 28 74 1 0 0 0 0 29 72 2 0 0 0 0 29 79 1 0 0 0 0 30 78 1 0 0 0 0 30 79 2 0 0 0 0 31 78 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 32 46 1 1 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 33 80 1 6 0 0 0 34 35 1 0 0 0 0 34 42 1 0 0 0 0 34 81 1 1 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 35 82 1 6 0 0 0 36 40 1 0 0 0 0 36 45 1 0 0 0 0 36 49 1 1 0 0 0 37 43 1 0 0 0 0 37 47 1 0 0 0 0 37 83 1 6 0 0 0 38 39 1 0 0 0 0 40 44 1 0 0 0 0 40 48 1 0 0 0 0 40 84 1 1 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 45 50 1 0 0 0 0 47 52 1 0 0 0 0 47 53 1 6 0 0 0 48 51 1 0 0 0 0 50 51 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 59 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 65 67 1 0 0 0 0 66 69 1 6 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 75 1 0 0 0 0 71 76 1 0 0 0 0 71 77 1 0 0 0 0 72 74 1 0 0 0 0 74 78 2 0 0 0 0 M END > BMDB0002178 > bmdb > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 > MNYDLIUNNOCPHG-TUTZYBGQSA-N > C48H80N7O20P3S > 1200.17 > 1199.439168261 > 20 > 118.87920680476444 > 0 > 12 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.21 > -2.837247090633018 > -3.14 > 1 > 7 > -4 > 1.8334045176178515 > 0.8252479627216065 > 4.946047024039826 > 424.3199999999998 > 284.1301 > 26 > 0 > 8.74e-01 g/l > trihydroxycoprostanoyl-coa > 0 > BMDB0002178 > 3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA > (25R)-3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-oyl-CoA; (25R)-3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-oyl-Coenzyme A; (25R)-3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestanoyl-CoA; (25R)-3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestanoyl-Coenzyme A; 25(S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; 25(S)-trihydroxycoprostanoyl-CoA; 3a,7a,12a-Trihydroxy-5b-cholestan-26-oyl-CoA; 3a,7a,12a-Trihydroxy-5b-cholestan-26-oyl-Coenzyme A; 3a,7a,12a-Trihydroxy-5b-cholestanoate; 3a,7a,12a-Trihydroxy-5b-cholestanoic acid; 3a,7a,12a-Trihydroxy-5b-cholestanoic acid coenzyme A ester; 3a,7a,12a-Trihydroxy-5b-cholestanoyl CoA; 3a,7a,12a-Trihydroxy-5b-cholestanoyl Coenzyme A; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA(S); 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-Coenzyme A; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-Coenzyme A(S); A; S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme; ⇥25(S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA; ⇥25(S)-5beta-cholestane-3alpha,7alpha,12alpha-triol-26-oyl-CoA⇥⇥; ⇥S-TrHCCoA $$$$