Mrv0541 02241204052D 80 86 0 0 1 0 999 V2000 18.7646 -11.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4685 -11.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6790 -10.3724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0142 -11.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1803 -11.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4647 -12.4135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8757 -10.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4803 -9.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7572 -9.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4648 -10.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8760 -11.6114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1841 -10.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1604 -12.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7572 -12.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6220 -9.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8642 -12.4254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5916 -11.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8723 -10.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7893 -9.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2169 -9.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5643 -12.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2881 -11.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0737 -9.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2762 -12.4445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3543 -9.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9763 -12.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6469 -9.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3543 -8.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9231 -9.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6469 -10.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2110 -9.4279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9194 -8.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4836 -9.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7643 -9.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -9.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3175 -9.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5938 -9.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3175 -10.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8663 -9.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 -9.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4194 -9.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 -9.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4194 -10.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -9.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 -8.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -9.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 -10.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -8.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -9.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 -9.4435 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -7.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -10.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -5.9747 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 -5.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 -5.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -5.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 -5.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9071 -5.6619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1770 -6.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5917 -5.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0294 -6.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7512 -7.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2837 -5.6738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5226 -7.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 -7.0541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.6319 -4.2226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -6.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -7.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 -7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 -4.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6319 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 -3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -4.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 -2.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -4.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -3.3819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -2.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8605 -13.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 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 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 6 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 2 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 55 58 1 0 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 6 0 0 0 61 64 1 0 0 0 0 62 65 1 6 0 0 0 63 66 1 0 0 0 0 64 67 1 1 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 70 2 0 0 0 0 67 71 1 0 0 0 0 67 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 75 2 0 0 0 0 73 76 1 0 0 0 0 74 77 2 0 0 0 0 76 78 2 0 0 0 0 76 79 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 22 24 1 0 0 0 0 62 64 1 0 0 0 0 73 75 1 0 0 0 0 77 78 1 0 0 0 0 16 80 1 6 0 0 0 M END > FDB029072 > foodb > [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(O)C(C)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/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)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+/m0/s1 > SZBMUAIJWNJARR-ATZLTZGYSA-N > C48H80N7O20P3S > 1200.17 > 1199.439168261 > 20 > 119.50141988112435 > 0 > 12 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.24 > -2.8372470906330167 > -3.23 > 1 > 7 > -4 > 1.8334045176178444 > 0.8252479627216065 > 4.946047024039826 > 424.31999999999994 > 284.1301000000002 > 26 > 0 > 7.13e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > FDB029072 > 3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA $$$$