Mrv0541 02231219492D 64 66 0 0 1 0 999 V2000 22.5522 -11.9363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29.7204 -17.8571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.7807 -18.8151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.4622 -19.5101 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.5271 -18.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9137 -17.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0343 -19.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5470 -20.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8933 -17.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9956 -19.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2828 -19.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3774 -18.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1321 -11.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4937 -17.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5439 -22.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6084 -21.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5475 -18.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5658 -18.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6416 -19.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1924 -12.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3463 -15.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2257 -13.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9865 -15.5953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8660 -13.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3408 -24.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8359 -22.6773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8359 -24.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6263 -23.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3408 -22.5161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8535 -16.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6852 -10.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0468 -16.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8058 -12.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6602 -16.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6124 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7330 -14.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4316 -10.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6249 -9.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3713 -9.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5646 -8.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3111 -8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5044 -7.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2508 -7.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4441 -6.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1906 -6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3839 -6.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8409 -19.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4919 -10.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9263 -14.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0264 -15.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6806 -17.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1303 -5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0922 -21.8930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0945 -20.5582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8773 -21.6395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8787 -20.8145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7455 -11.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7932 -15.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6727 -13.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3408 -24.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0552 -22.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0552 -23.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3174 -23.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6263 -22.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 57 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 6 34 1 0 0 0 0 7 47 1 0 0 0 0 56 8 1 1 0 0 0 31 13 1 1 0 0 0 14 32 1 0 0 0 0 55 15 1 1 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 20 57 2 0 0 0 0 21 58 2 0 0 0 0 22 59 2 0 0 0 0 23 36 1 0 0 0 0 23 58 1 0 0 0 0 24 35 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 53 26 1 6 0 0 0 26 61 1 0 0 0 0 26 63 1 0 0 0 0 27 62 1 0 0 0 0 27 63 2 0 0 0 0 28 60 1 0 0 0 0 28 64 2 0 0 0 0 29 61 2 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 37 1 0 0 0 0 31 48 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 36 49 1 0 0 0 0 37 38 1 0 0 0 0 38 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 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 52 1 0 0 0 0 54 47 1 6 0 0 0 48 57 1 0 0 0 0 49 59 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 56 1 0 0 0 0 60 62 2 0 0 0 0 61 62 1 0 0 0 0 M END > FDB023253 > foodb > CCCCCCCCCCC[C@H](O)CC(=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=C(N)N=CN=C12 > InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1 > OXBHKMHNDGRDCZ-UOBIXJHKSA-N > C35H62N7O18P3S > 993.889 > 993.308488441 > 18 > 96.07568643084198 > 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)-3-hydroxytetradecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.19 > -2.6152307749663555 > -2.63 > 1 > 3 > -4 > 1.8334045176178497 > 0.8252479627216065 > 4.946047024039826 > 383.85999999999984 > 228.96140000000005 > 32 > 0 > 2.33e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > FDB023253 > (S)-3-Hydroxytetradecanoyl-CoA $$$$