Marvin 03021216452D 45 49 0 0 1 0 999 V2000 15.4743 -4.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2590 -3.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2195 -4.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9895 -3.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2590 -3.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9734 -4.3483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4348 -5.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7043 -5.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4743 -2.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9734 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6879 -3.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4348 -6.0553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2195 -6.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5294 -5.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6879 -3.1108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9734 -1.8733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7674 -6.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4743 -7.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0137 -6.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1559 -6.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4885 -6.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7349 -6.3541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5633 -5.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0204 -6.7666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7429 -5.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4073 -6.2146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9342 -7.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 -4.7465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 -6.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7429 -4.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 -4.7465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3304 -3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -4.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 -3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7429 -2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 -1.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5679 -2.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5848 -6.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2994 -7.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8705 -7.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8705 -6.6171 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.8703 -5.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2994 -6.6171 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2992 -5.7922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -5.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 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 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 25 28 1 6 0 0 0 26 29 1 1 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 33 31 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 5 9 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 25 26 1 0 0 0 0 33 34 1 0 0 0 0 19 43 1 0 0 0 0 43 38 1 0 0 0 0 38 41 1 0 0 0 0 43 39 2 0 0 0 0 41 20 1 0 0 0 0 41 40 2 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 31 45 1 1 0 0 0 M END > CHEBI:44236 > (S)-NADHX > A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. > 3 > BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE; 6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide; (6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide > adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate) > C21H31N7O15P2 > 683.45630 > 683.13534 > 0 > NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O > InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 > IDBZKGQRLBFUFQ-VPHRTNKSSA-N > C04856 > CPD-653 > NAX > 21994945 $$$$