Marvin 06010915582D 64 69 0 0 1 0 999 V2000 -1.7019 0.7556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0762 1.5009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0936 -0.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8839 0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 0.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 2.0832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5849 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 2.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 -0.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -0.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 1.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 1.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 3.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -2.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 2.0867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9081 0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 4.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 4.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -2.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -3.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 1.5390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4454 2.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -2.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -4.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -4.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 4.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 2.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -4.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 2.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 1.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 -1.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -2.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -4.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 -4.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 3 11 1 6 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 6 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 37 1 1 0 0 0 28 38 1 6 0 0 0 29 39 1 0 0 0 0 32 40 1 0 0 0 0 35 41 2 0 0 0 0 35 42 1 0 0 0 0 36 43 1 6 0 0 0 37 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 0 0 0 0 40 47 2 0 0 0 0 41 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 44 53 2 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 51 56 1 0 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 56 60 2 0 0 0 0 57 61 1 0 0 0 0 57 62 2 0 0 0 0 58 63 1 0 0 0 0 58 64 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 20 22 2 0 0 0 0 36 39 1 0 0 0 0 45 50 1 0 0 0 0 48 50 2 0 0 0 0 M END > CHEBI:27711 > precorrin-3B > The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. > 3 > CHEBI:8372; CHEBI:14872; CHEBI:26222 > Precorrin 3B > 3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxyethyl)-3,8,17-tris(carboxymethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone > C43H50N4O17 > 894.87370 > 894.31710 > 0 > C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O > InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 > KJHZYYJBHKAUHS-NXWQJPGNSA-N > 6365776 > C06406 $$$$