Marvin 11191015322D 54 57 0 0 1 0 999 V2000 5.5272 -11.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -11.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 -11.0107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9562 -11.8357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2418 -10.5982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -12.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -10.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -12.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -11.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -11.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -12.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -9.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -12.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -10.5982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6707 -9.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5297 -9.3608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6159 -8.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2833 -9.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4230 -8.3688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8355 -9.0832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3851 -11.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5286 -9.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5286 -10.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8140 -9.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8140 -11.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0995 -9.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0995 -10.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2430 -9.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9574 -9.7732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6719 -9.3608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3864 -9.7732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1008 -9.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8152 -9.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9574 -10.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3864 -10.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6719 -8.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4550 -10.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6560 -9.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7585 -4.7572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5834 -4.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3460 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7584 -3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3457 -2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5207 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7582 -1.8993 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.9959 -5.4717 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.9958 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3460 -5.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3460 -6.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5835 -6.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7585 -6.1861 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.9335 -6.1861 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.7585 -7.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9562 -10.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 2 1 2 0 0 0 0 8 2 1 0 0 0 0 14 3 1 0 0 0 0 4 3 1 0 0 0 0 4 13 1 6 0 0 0 5 3 1 0 0 0 0 1 5 1 0 0 0 0 6 4 1 0 0 0 0 2 6 1 0 0 0 0 9 7 1 0 0 0 0 12 7 2 0 0 0 0 10 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 14 15 1 1 0 0 0 21 14 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 16 33 1 1 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 18 37 1 1 0 0 0 20 19 1 0 0 0 0 19 53 1 6 0 0 0 20 38 1 1 0 0 0 21 27 1 0 0 0 0 28 22 1 0 0 0 0 23 22 2 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 2 0 0 0 0 27 25 2 0 0 0 0 27 26 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 29 34 1 1 0 0 0 31 30 1 0 0 0 0 30 36 1 6 0 0 0 32 31 1 0 0 0 0 31 35 1 1 0 0 0 33 32 1 0 0 0 0 39 48 1 1 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 46 40 1 0 0 0 0 47 40 2 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 2 0 0 0 0 45 43 1 0 0 0 0 48 51 1 0 0 0 0 53 49 1 0 0 0 0 51 49 1 0 0 0 0 51 50 2 0 0 0 0 51 52 1 0 0 0 0 3 54 1 6 0 0 0 M CHG 3 45 -1 46 -1 52 -1 M END > CHEBI:58103 > 5,6,7,8-tetrahydromethanopterin(3-) > Trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. > 3 > 5,6,7,8-tetrahydromethanopterin trianion; 5,6,7,8-tetrahydromethanopterin > 1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol > C30H42N6O16P > 773.65880 > 773.24114 > -3 > [H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1 > InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 > SCBIBGUJSMHIAI-LHIIQLEZSA-K $$$$