Mrv1533007131514022D 96102 0 0 1 0 999 V2000 4.8614 7.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 7.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 13.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 13.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 7.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7164 7.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 8.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 9.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 9.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 8.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8123 6.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 7.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 10.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 8.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 8.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 8.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 9.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 7.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 17.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 14.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8296 20.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1089 17.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 8.2484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0035 8.2484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3025 8.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3644 7.4677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5758 8.6609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8815 8.9385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9434 7.9823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7179 8.6609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2405 9.3800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5702 18.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5844 7.5408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5689 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 8.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0021 18.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4634 19.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6564 18.9689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7123 12.3734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6695 19.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2484 18.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 11.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8759 18.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2890 8.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 13.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7504 7.8108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3295 8.3254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4232 18.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 8.6609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 11.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5833 19.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1622 19.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9158 17.7968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6964 18.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1713 7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9856 10.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 6.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 9.8984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.7989 19.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 11.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 12.3734 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2890 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 18.4814 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0038 20.0506 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4741 19.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 15.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 17.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 15.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 15.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 16.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 14.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3239 17.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 19.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 16.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 19.2660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 16.4984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 15.2609 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 8.2484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 7.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 7.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 8.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 8.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 9.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 9.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 8.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 9.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 9.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 18.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 6.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 8.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9442 19.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 18.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 12.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3252 19.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 16 15 1 0 0 0 0 24 1 1 6 0 0 0 24 7 1 0 0 0 0 25 2 1 1 0 0 0 26 17 1 0 0 0 0 26 18 1 0 0 0 0 27 11 1 0 0 0 0 27 17 1 0 0 0 0 28 8 1 0 0 0 0 28 24 1 1 0 0 0 29 9 1 0 0 0 0 30 19 1 0 0 0 0 31 10 1 0 0 0 0 31 25 1 0 0 0 0 32 18 1 0 0 0 0 33 20 1 1 0 0 0 34 19 1 0 0 0 0 35 12 1 0 0 0 0 36 29 1 0 0 0 0 36 30 1 0 0 0 0 36 32 1 0 0 0 0 39 33 1 0 0 0 0 39 38 1 0 0 0 0 41 37 2 0 0 0 0 42 37 1 0 0 0 0 43 40 1 0 0 0 0 44 38 1 0 0 0 0 45 25 1 0 0 0 0 46 3 1 0 0 0 0 46 4 1 0 0 0 0 46 21 1 0 0 0 0 46 40 1 0 0 0 0 47 5 1 1 0 0 0 47 13 1 0 0 0 0 47 26 1 0 0 0 0 47 30 1 0 0 0 0 48 6 1 1 0 0 0 48 28 1 0 0 0 0 48 29 1 0 0 0 0 48 34 1 0 0 0 0 49 41 1 0 0 0 0 50 15 1 4 0 0 0 50 35 2 0 0 0 0 51 14 1 4 0 0 0 51 43 2 0 0 0 0 52 22 2 0 0 0 0 52 41 1 0 0 0 0 53 22 1 0 0 0 0 53 42 2 0 0 0 0 54 23 2 0 0 0 0 54 37 1 0 0 0 0 55 23 1 0 0 0 0 55 42 1 0 0 0 0 44 55 1 1 0 0 0 27 56 1 6 0 0 0 31 57 1 6 0 0 0 32 58 1 6 0 0 0 34 59 1 6 0 0 0 60 35 1 0 0 0 0 38 61 1 6 0 0 0 40 62 1 1 0 0 0 63 43 1 0 0 0 0 64 45 2 0 0 0 0 72 20 1 0 0 0 0 73 21 1 0 0 0 0 74 33 1 0 0 0 0 74 44 1 0 0 0 0 39 75 1 1 0 0 0 77 65 1 0 0 0 0 77 66 1 0 0 0 0 77 67 2 0 0 0 0 77 75 1 0 0 0 0 78 68 1 0 0 0 0 78 69 2 0 0 0 0 78 72 1 0 0 0 0 78 76 1 0 0 0 0 79 70 1 0 0 0 0 79 71 2 0 0 0 0 79 73 1 0 0 0 0 79 76 1 0 0 0 0 80 16 1 0 0 0 0 80 45 1 0 0 0 0 24 81 1 1 0 0 0 25 82 1 6 0 0 0 26 83 1 1 0 0 0 27 84 1 1 0 0 0 28 85 1 6 0 0 0 29 86 1 6 0 0 0 30 87 1 6 0 0 0 31 88 1 1 0 0 0 32 89 1 1 0 0 0 33 90 1 6 0 0 0 34 91 1 1 0 0 0 36 92 1 1 0 0 0 38 93 1 1 0 0 0 39 94 1 1 0 0 0 40 95 1 1 0 0 0 44 96 1 6 0 0 0 M CHG 4 60 -1 63 -1 65 -1 66 -1 M END > FDB030103 > foodb > [H][C@@](C)(CC[C@@]([H])(O)[C@@]([H])(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])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 > InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 > PXHZOQNODUPJKC-MTLGCJAASA-J > C48H76N7O21P3S > 1212.15 > 1211.404978983 > 23 > 156 > 119.58961825689963 > 0 > 9 > -4 > 0 > (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-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)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate > 1.68 > -1.3789315299690392 > -2.39 > 1 > 7 > -4 > 1.8950589677625738 > 0.8199629503176218 > 4.89953865106054 > 462.8500000000001 > 305.5461999999999 > 26 > 0 > 5.19e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-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)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate > 0 > FDB030103 > (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestanoyl CoA $$$$