Mrv0541 02231220382D 58 60 0 0 1 0 999 V2000 38.0663 -8.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0663 -9.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9892 -7.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9123 -8.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.9123 -9.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9892 -10.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0527 -8.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4262 -8.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0527 -9.8604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9892 -7.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6073 -11.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3832 -11.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0049 -11.1680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.9952 -10.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0173 -11.1301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.6003 -12.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3397 -12.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9971 -10.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8462 -10.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2833 -12.5610 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.2833 -11.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4052 -12.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8997 -13.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9406 -9.7796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.9406 -8.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0076 -10.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5569 -10.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1019 -9.8070 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.1019 -8.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1689 -10.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7183 -10.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4602 -9.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1577 -10.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8604 -9.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5579 -10.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2605 -9.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9582 -10.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6607 -9.8507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3583 -10.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0609 -9.8593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7635 -10.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4660 -9.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2945 -10.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2674 -10.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3534 -11.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6234 -9.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5136 -9.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5529 -11.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7575 -10.2248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.9677 -10.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6678 -9.8202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3679 -10.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0575 -9.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9677 -11.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2675 -9.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0577 -9.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2023 -9.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1888 -8.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 50 2 0 0 0 0 55 50 1 0 0 0 0 56 53 2 0 0 0 0 49 53 1 0 0 0 0 51 57 1 6 0 0 0 51 58 1 1 0 0 0 M END > CHEM036079 > chemdb > [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17+,18?,19+,23-,26+/m1/s1 > XYGOWHUIVNMEIA-KKAINBEZSA-N > C26H42N7O20P3S > 897.633 > 897.141817045 > 20 > 78.30823781450394 > 0 > 11 > 0 > 0 > (2S)-4-[(2-{3-[(2R)-3-[({[({[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-2-methyl-4-oxobutanoic acid > -0.48 > -7.445084639089217 > -2.33 > 1 > 3 > -5 > 1.822306096161392 > 0.8240401672165274 > 4.956401122609538 > 421.1599999999999 > 189.15280000000007 > 23 > 0 > 4.20e+00 g/l > (2S)-4-[(2-{3-[(2R)-3-{[({[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-2-methyl-4-oxobutanoic acid > 0 > L-Citramalyl-CoA $$$$