sulfo-bis(guanylyl molybdopterin) cofactor

Properties Image MNX_ID MNXM1134084 reference metacycM:CPD-23449 formula C40H44MoN20O26P4S5* global charge -4 mol weight   InChIKey   InChI   SMILES [*][Mo]12(=S)(SC3=C(S1)[C@@H]1NC4=C(N=C(N)NC4=O)N[C@@H]1O[C@@H]3COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N3C=NC4=C3N=C(N)NC4=O)[C@H](O)[C@@H]1O)SC1=C(S2)[C@@H]2NC3=C(N=C(N)NC3=O)N[C@@H]2O[C@@H]1COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)NC3=O)[C@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/2C20H26N10O13P2S2.CH3.Mo.S/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);1H3;;/q;;;+4;/t2*4-,5-,6+,9-,10-,17-,18-;;;/m11.../s1/i;;1+1;; SMILES (mnx) [13CH3:95].[CH2:1]([C@@H:4]1[C@@H:9]([OH:31])[C@@H:10]([OH:32])[C@H:18]([N:30]2[CH:3]=[N:23][C:8]3=[C:14]2[NH:27][C:20](=[NH:22])[N:29]=[C:16]3[OH:34])[O:42]1)[O:39][P:44]([OH:35])(=[O:36])[O:43][P:45]([OH:37])(=[O:38])[O:40][CH2:2][C@@H:5]1[C:11]([SH:46])=[C:12]([SH:47])[C@H:6]2[C@H:17]([NH:25][C:13]3=[C:7]([C:15]([OH:33])=[N:28][C:19](=[NH:21])[NH:26]3)[NH:24]2)[O:41]1.[CH2:48]([C@@H:51]1[C@@H:56]([OH:78])[C@@H:57]([OH:79])[C@H:65]([N:77]2[CH:50]=[N:70][C:55]3=[C:61]2[NH:74][C:67](=[NH:69])[N:76]=[C:63]3[OH:81])[O:89]1)[O:86][P:91]([OH:82])(=[O:83])[O:90][P:92]([OH:84])(=[O:85])[O:87][CH2:49][C@@H:52]1[C:58]([SH:93])=[C:59]([SH:94])[C@H:53]2[C@H:64]([NH:72][C:60]3=[C:54]([C:62]([OH:80])=[N:75][C:66](=[NH:68])[NH:73]3)[NH:71]2)[O:88]1.[Mo+4:96].[S:97]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0