MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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adenosylcob(III)alamin

	Properties	Image
MNX_ID	MNXM1104551
reference	chebi:18408
formula	C₇₂H₁₀₀CoN₁₈O₁₇P
global charge	0
mol weight	1579.608
InChIKey	ZIHHMGTYZOSFRC-OUCXYWSSSA-L
InChI	InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
SMILES	CC1=C2N3[C@@H]4[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@H](O[C@@H]2CO)n2c[n+](c5cc(C)c(C)cc52)[Co-3]325(C[C@H]3O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)C(C)(C)C3=CC1=[N+]2C(=C(C)C2=[N+]5[C@]4(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O

MNX internals

InChI (mnx)	InChI=1/C62H90N13O14P.C10H13N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,73,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+2/b42-23?,54-32?,55-33?;;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
SMILES (mnx)	[C:1]12=[C:23]([CH3:24])[C:12]3=[CH:11][C:10](=[CH:9][C:8]4=[CH:7][C:6](=[C:21]([CH3:22])[C:4]5=[CH:3][C@@:26]([CH3:27])([C@H:25]([CH2:2]1)[C@@H:44]([CH2:45][C:46](=[CH2:47])[CH3:48])[N@@:69]2([CH3:28])[NH:68][NH:63][N:64](=[NH:65])[NH:66][NH:67][N:70]([NH:71][N:74]([CH2:62][CH:61]1[C@H:56]([CH2:57][CH3:58])[CH2:55][C@H:54]([CH:53]2[CH:50]=[CH:52][C:49]6=[O:88][O:81]([PH2:90])=[O:87]([OH:89])[O:80]=[C:51]62)[C@@H:59]1[CH3:60])(=[NH:73])[NH2:75])[NH2:72])[O@@:78]([CH2:40][C:41](=[CH2:42])[CH3:43])([OH:79])[C@H:5]5[O:82][O:83][O:84](=[O:85])[OH:86])[C@:39]([CH3:20])([CH2:35][C:36](=[CH2:37])[CH3:38])[C@@H:29]4[CH2:30][CH2:31][C:32](=[CH2:33])[CH3:34])[C:17]([CH3:18])([CH3:19])[C@H:13]3[CH2:14][CH2:15][C:16](=[O:76])[OH:77].[CH3:91][N:104]1[NH:103][N:102]([n:101]2[c:97]3[cH:96][cH:95][cH:94][c:93]([CH3:92])[c:98]3[cH:99][cH:100]2)[O:107]([OH:108])[N:105]1[OH:106].[Co+2:109]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	42
in models (compartimentalized)	56

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-3159297 reactomeM:R-ALL-3159297 CHEBI:18408 chebi:18408 ZIHHMGTYZOSFRC-OUCXYWSSSA-L	adenosylcob(III)alamin (5,6-Dimethylbenzimidazolyl)cobamide coenzyme (5,6-dimethylbenzimidazolyl)cobamide coenzyme 5'-Deoxy-5'-adenosyl vitamin B12 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide 5'-Deoxy-5'-adenosylcobalamin 5'-deoxyadenosyl vitamin B12 5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide 5'-deoxyadenosylcobalamin 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide Adenosylcob(III)alamin Adenosylcobalamin AdoCbl Calomide Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide Cobalamin coenzyme Cobamamide Coenzyme B12 DBC coenzyme DMBC coenzyme Deoxyadenosylcobalamin Dibencozide Funacomide Vitamin B12 coenzyme adenosylcobalamin alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme cobamamid cobamamida cobamamide cobamamidum cobamide coenzyme coenzyme B-12
bigg.metabolite:adocbl biggM:adocbl ZIHHMGTYZOSFRC-OUCXYWSSSA-L	Adenosylcobalamin
hmdb:HMDB0002086 ZIHHMGTYZOSFRC-OUCXYWSSSA-L	Adenosylcobalamin (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate (5,6-Dimethylbenzimidazolyl)cobamide coenzyme 5'-Deoxy-5'-adenosyl vitamin b12 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide 5'-Deoxy-5'-adenosylcobalamin 5'-Deoxyadenosyl vitamin b12 5'-Deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide 5'-Deoxyadenosylcobalamin 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide 5,6-Dimethylbenzimidazolyl-CO-5'-deoxy-5'-adenosylcobamide Adenosylcob(III)alamin AdoCbl Calomide Coalpha-[a-(5,6-dimethylbenzimidazolyl)]-cobeta-adenosylcobamide Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobeta-adenosylcobamide Cobalamin coenzyme Cobamamid Cobamamida Cobamamidum Cobamide coenzyme Coenzyme b-12 Coenzyme b12 DBC Coenzyme DMBC Coenzyme Deoxyadenosylcobalamin Dibencozide Funacomide Vitamin b12 coenzyme a-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme alpha-(5,6-dimethylbenzimidazolyl)cobamide coenzyme
seed.compound:cpd00166 seedM:cpd00166 ZIHHMGTYZOSFRC-OUCXYWSSSA-L	Calomide (5'-Deoxy-5'-adenosyl)cobamide coenzyme (5'-deoxy-5'-adenosyl)cobamide coenzyme (5,6-Dimethylbenzimidazolyl)cobamide coenzyme (5,6-dimethylbenzimidazolyl)cobamide coenzyme 5'-Deoxy-5'-adenosyl vitamin B12 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide 5'-Deoxy-5'-adenosylcobalamin 5'-deoxy-5'-adenosylcobalamin 5'-deoxyadenosyl vitamin B12 5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide 5'-deoxyadenosylcobalamin 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide 5,6-dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide 5,6-dimethylbenzimidazolyl-Co-5'-deoxyadenosylcobamide Adenosylcob(III)alamin Adenosylcobalamin Cobalamin coenzyme Cobamamide Cobamide coenzyme Coenzyme B12 DMBC coenzyme Deoxyadenosylcobalamin Dibencozide Funacomide Vitamin B12 coenzyme adenosylcob(III)alamin adenosylcobalamin adocbl alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme calomide cobalamin coenzyme cobamamid cobamamide cobamide coenzyme coenzyme B12 deoxyadenosylcobalamin dibencozide funacomide
kegg.drug:D00042 keggD:D00042 ZIHHMGTYZOSFRC-OUCXYWSSSA-L	Cobamamide (JAN/INN) Calomide (TN)
kegg.compound:C00194 keggC:C00194 ZIHHMGTYZOSFRC-OUCXYWSSSA-L	Cobamide coenzyme (5'-Deoxy-5'-adenosyl)cobamide coenzyme (5,6-Dimethylbenzimidazolyl)cobamide coenzyme 5'-Deoxy-5'-adenosyl vitamin B12 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide 5'-Deoxy-5'-adenosylcobalamin 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide Adenosylcob(III)alamin Adenosylcobalamin Calomide Cobalamin coenzyme Cobamamide Coenzyme B12 DMBC coenzyme Deoxyadenosylcobalamin Dibencozide Funacomide Vitamin B12 coenzyme alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme
sabiork.compound:1969 sabiorkM:1969 ZIHHMGTYZOSFRC-OUCXYWSSSA-L	Coenzyme B12 (5'-Deoxy-5'-adenosyl)cobamide coenzyme (5,6-Dimethylbenzimidazolyl)cobamide coenzyme (5,6-dimethylbenzimidazolyl)cobamide coenzyme 5'-Deoxy-5'-adenosyl vitamin B12 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide 5'-Deoxy-5'-adenosylcobalamin 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide A-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme Adenosylcobalamin Calomide Cobalamin coenzyme Cobamamide Cobamide coenzyme DBCC DMBC coenzyme Deoxyadenosylcobalamin Dibencozide Funacomide Vitamin B12 coenzyme alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme
metacyc.compound:ADENOSYLCOBALAMIN metacycM:ADENOSYLCOBALAMIN ZIHHMGTYZOSFRC-OUCXYWSSSA-L	adenosylcobalamin (5'-deoxy-5'-adenosyl)cobamide coenzyme (5,6-dimethylbenzimidazolyl)cobamide coenzyme 5'-deoxy-5'-adenosylcobalamin 5'-deoxyadenosyl vitamin B12 5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide 5'-deoxyadenosylcobalamin 5,6-dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide 5,6-dimethylbenzimidazolyl-Co-5'-deoxyadenosylcobamide Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide adenosylcob(III)alamin calomide cobalamin coenzyme cobamamid cobamamide cobamide coenzyme coenzyme B12 deoxyadenosylcobalamin dibencozide funacomide vitamin B12
hmdb:HMDB02086 chebi:13739 chebi:23340 chebi:3797 biggM:M_adocbl keggC:M_C00194 keggD:M_D00042 seedM:M_cpd00166	secondary/obsolete/fantasy identifier