Mrv0541 02231219022D 70 72 0 0 1 0 999 V2000 -2.0481 3.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 2.0421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4929 3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 4.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 1.2618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0784 2.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 4.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 3.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 4.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 1.2618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1639 0.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 2.0543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2244 4.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 0.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 4.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 5.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 0.6767 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -0.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 1.7434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 -0.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9674 2.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8025 1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9674 -1.6886 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 -1.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9856 -2.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7963 -1.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 -2.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -0.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -1.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -1.7190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 -1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 -0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -1.3776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8465 -2.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -1.3776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1683 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8876 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6007 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3140 -1.3776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0393 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3140 -0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7526 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4657 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1790 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8983 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1790 -0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 1 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 6 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 6 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 M END > BMDB0001295 > bmdb > CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)C(=O)SCCNC(=O)CCNC(=O)C(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=C1N=CN=C2N > InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1 > WNVFJMYPVBOLKV-PJDIVXIPSA-N > C41H74N7O18P3S > 1078.049 > 1077.402388825 > 18 > 108.19569710196436 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.41 > -0.14031818329968412 > -2.88 > 1 > 3 > -4 > 1.8334045176178444 > 0.8252479627216065 > 4.946047024039826 > 383.8599999999999 > 256.2575000000001 > 34 > 0 > 1.43e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0001295 > 2-Hydroxyphytanoyl-CoA > (3S)-2-hydroxyphytanoyl-CoA; (3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA; 2-Hydroxyphytanoyl-CoA; 2-Hydroxyphytanoyl-Coenzyme A; 3(S)-2-hydroxyphytanoyl-CoA; 3S2HPhy-CoA $$$$