Mrv1533007131514022D 92 98 0 0 1 0 999 V2000 -0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 7.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8095 8.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5069 9.9956 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 0.9789 4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 5.6070 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 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 -4.0046 7.7610 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 -4.5110 8.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 7.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 6.6840 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 -11.6353 11.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6645 10.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3208 11.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1357 9.6720 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 0.7834 6.2584 0.0000 C 0 0 0 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 2 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 2 0 0 0 0 0 0 0 0 0 -12.4526 11.6432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1874 7.8738 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 -15.4498 9.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7666 11.8781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.0242 12.2380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6518 8.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.2743 9.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0607 10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 8.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6538 11.0609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0338 6.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1582 9.4892 0.0000 C 0 0 0 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 -16.6634 9.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 7.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 8.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7098 10.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.4962 11.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8781 9.3121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2486 10.4892 0.0000 N 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 2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 8.6380 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -14.4941 12.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 8.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 9.7149 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3447 5.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8228 12.5545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.3834 14.1063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.3272 13.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1989 10.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4246 12.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6395 10.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3368 11.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1290 11.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4818 10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8416 10.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8790 13.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4945 11.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1031 13.3304 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.3117 11.2175 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.9881 10.6791 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 6.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 5.7199 0.0000 H 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 -12.1821 12.4226 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 -13.7502 12.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1695 11.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 9.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4332 11.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 11 10 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 19 18 1 0 0 0 0 26 1 1 6 0 0 0 26 8 1 0 0 0 0 27 2 1 0 0 0 0 27 9 2 0 0 0 0 28 20 1 0 0 0 0 28 21 1 0 0 0 0 29 12 1 0 0 0 0 29 20 1 0 0 0 0 30 10 1 0 0 0 0 30 26 1 6 0 0 0 31 11 1 0 0 0 0 32 13 1 0 0 0 0 33 21 1 0 0 0 0 34 22 1 1 0 0 0 35 14 1 0 0 0 0 36 31 1 0 0 0 0 36 32 1 0 0 0 0 36 33 1 0 0 0 0 39 34 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 27 1 0 0 0 0 46 3 1 0 0 0 0 46 4 1 0 0 0 0 46 23 1 0 0 0 0 46 40 1 0 0 0 0 47 5 1 6 0 0 0 47 15 1 0 0 0 0 47 28 1 0 0 0 0 47 32 1 0 0 0 0 48 6 1 6 0 0 0 48 16 1 0 0 0 0 48 30 1 0 0 0 0 48 31 1 0 0 0 0 49 41 1 0 0 0 0 50 18 1 4 0 0 0 50 35 2 0 0 0 0 51 17 1 4 0 0 0 51 43 2 0 0 0 0 52 24 2 0 0 0 0 52 41 1 0 0 0 0 53 24 1 0 0 0 0 53 42 2 0 0 0 0 54 25 2 0 0 0 0 54 37 1 0 0 0 0 55 25 1 0 0 0 0 55 42 1 0 0 0 0 44 55 1 1 0 0 0 29 56 1 1 0 0 0 33 57 1 1 0 0 0 58 35 1 0 0 0 0 38 59 1 6 0 0 0 40 60 1 1 0 0 0 61 43 1 0 0 0 0 62 45 2 0 0 0 0 70 22 1 0 0 0 0 71 23 1 0 0 0 0 72 34 1 0 0 0 0 72 44 1 0 0 0 0 39 73 1 1 0 0 0 75 63 1 0 0 0 0 75 64 1 0 0 0 0 75 65 2 0 0 0 0 75 73 1 0 0 0 0 76 66 1 0 0 0 0 76 67 2 0 0 0 0 76 70 1 0 0 0 0 76 74 1 0 0 0 0 77 68 1 0 0 0 0 77 69 2 0 0 0 0 77 71 1 0 0 0 0 77 74 1 0 0 0 0 78 19 1 0 0 0 0 78 45 1 0 0 0 0 79 9 1 0 0 0 0 26 80 1 1 0 0 0 28 81 1 6 0 0 0 29 82 1 6 0 0 0 30 83 1 1 0 0 0 31 84 1 1 0 0 0 32 85 1 1 0 0 0 33 86 1 6 0 0 0 34 87 1 6 0 0 0 36 88 1 6 0 0 0 38 89 1 1 0 0 0 39 90 1 1 0 0 0 40 91 1 1 0 0 0 44 92 1 6 0 0 0 M CHG 4 58 -1 61 -1 63 -1 64 -1 M END > FDB030102 > foodb > [H]\C(CC[C@@]([H])(C)[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])CC[C@]12C)=C(/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 > InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9-/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 > SEBZZAWTQNNGPK-DEYSOCMHSA-J > C48H74N7O19P3S > 1178.13 > 1177.399499678 > 21 > 152 > 116.86390975678614 > 0 > 7 > -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)-N-{2-[(2-{[(2Z,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate > 3.06 > 1.166413447611382 > -3.42 > 1 > 7 > -4 > 1.8950872030462427 > 0.8199655618604553 > 4.9062144759061415 > 422.3900000000001 > 303.3910999999999 > 25 > 0 > 4.71e-01 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]-N-{2-[(2-{[(2Z,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate > 0 > FDB030102 > (24E)-3α,7α-dihydroxy-5β-cholest-24-enoyl-CoA $$$$