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

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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adenosylcob(III)inamide-GDP

	Properties	Image
MNX_ID	MNXM1583337
reference	chebi:60487
formula	C₆₈H₉₅CoN₂₁O₂₁P₂
global charge	-1
mol weight	1663.515
InChIKey	IQTYKHRKNGVJEO-RRMAJTJESA-K
InChI	InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1
SMILES	CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]2O)[C@]2(C)[N+]4=C(C(C)=C5[N+]6=C(C=C7[N+](=C1[C@@H](CCC(N)=O)C7(C)C)[Co-2]364C[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H](CCC(N)=O)[C@]5(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O

MNX internals

InChI (mnx)	InChI=1/C58H86N16O18P2.C10H13N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,70,82-83H,10-18,20-23H2,1-9H3,(H2,59,75)(H2,60,76)(H2,61,77)(H2,62,78)(H2,63,79)(H2,64,80)(H,66,81)(H,85,86)(H,87,88)(H3,65,71,72,84);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+2/b34-19?,47-26?,48-27?;;/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1
SMILES (mnx)	[C:1]12=[CH:8][C@:39]([CH3:45])([C@@:38]([CH2:30][C:31](=[CH2:32])[CH3:57])([CH3:51])[C@@H:37]1[CH2:33][CH2:34][C:35](=[CH2:36])[CH3:58])[C@H:52]1[CH2:11][C:7](=[C:23]([CH3:47])[C:6]3=[CH:10][C:5](=[CH:4][C:3]4=[CH:9][C:2](=[C:22]2[CH3:46])[C@@:21]([CH2:18][C:19](=[CH2:20])[NH2:59])([CH3:50])[C@H:17]4[CH2:53][CH2:55][C:56](=[CH2:54])[NH2:60])[C:24]([CH3:48])([CH3:49])[C@H:12]3[CH2:13][CH2:14][C:15](=[CH2:16])[NH2:61])[C@:44]([CH2:25][CH2:26][C:27](=[CH2:28])[NH:63][NH:64][N:66]([NH:65][N:68]([NH:69][N:70]([NH:71][NH:74][O@:75]2[O:76][O@@:79]([O:82]3[O:83]4=[O:84]([O:85]=[O:86]3)[O:90](=[O:91])[O:89][O:88]([OH:92])=[O:87]4)[O@@:78]([OH:81])[O@@:77]2[OH:80])(=[NH:73])[PH2:94])(=[NH:72])[PH2:93])[NH2:67])([CH3:43])[C@@H:29]1[CH2:42][C:41](=[CH2:40])[NH2:62].[CH3:95][C@H:96]1[CH2:97][C@H:99]([CH:101]2[C:103]3=[N:105]([N:107]=[CH:104]2)[N:108]([OH:111])=[O:110][N:109]=[N:106]3)[C@H:100]([CH3:102])[C@@H:98]1[OH:112].[Co+2:113]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	21
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:60487 chebi:60487 IQTYKHRKNGVJEO-RRMAJTJESA-K	adenosylcob(III)inamide-GDP adenosine-GDP-cobinamide(1-) adenosylcobinamide guanosyl diphosphate(1-) adenosylcobinamide-GDP(1-)
hmdb:HMDB0012185 IQTYKHRKNGVJEO-RRMAJTJESA-M	Adenosylcobinamide-GDP (3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide (3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide Adenosine-GDP-cobinamide
seed.compound:cpd03920 seedM:cpd03920 IQTYKHRKNGVJEO-RRMAJTJESA-K	Adenosylcobinamide-GDP Adenosine-GDP-cobinamide adenosylcobinamide-GDP agdpcbi
CHEBI:2479 chebi:2479 IQTYKHRKNGVJEO-RRMAJTJESA-M	adenosylcobinamide guanosyl diphosphate Adenosine-GDP-cobinamide Adenosylcobinamide-GDP
metacyc.compound:ADENOSYLCOBINAMIDE-GDP metacycM:ADENOSYLCOBINAMIDE-GDP IQTYKHRKNGVJEO-RRMAJTJESA-K	adenosylcobinamide-GDP Adenosine-GDP-cobinamide
hmdb:HMDB12185 seedM:M_cpd03920	secondary/obsolete/fantasy identifier