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

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adenosylcob(III)inamide phosphate

MNXM856 is deprecated and here replaced by MNXM1104880
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1104880
reference	chebi:58502
formula	C₅₈H₈₃CoN₁₆O₁₄P
global charge	-1
mol weight	1318.307
InChIKey	MQCMBMUJJHSGIF-QMUWONGRSA-K
InChI	InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;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-])[O-])[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](N3C=NC4=C3N=CN=C4N)[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/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1
SMILES (mnx)	[CH2:72][C@@H:75]1[C@@H:77]([OH:87])[C@@H:78]([OH:88])[C@H:81]([N:86]2[CH:74]=[N:85][C:76]3=[C:79]([NH2:82])[N:83]=[CH:73][N:84]=[C:80]32)[O:89]1.[CH3:1][C@H:23]([CH2:22][N:55]=[C:38]([CH2:16][CH2:17][C@:45]1([CH3:6])[C@@H:29]([CH2:18][C:35](=[NH:52])[OH:63])[C@@H:43]2[C@@:48]3([CH3:9])[C@@:47]([CH3:8])([CH2:21][C:37](=[NH:54])[OH:65])[C@H:28]([CH2:12][CH2:15][C:34](=[NH:51])[OH:62])[C:40](=[C:25]([CH3:3])[C:42]4=[N:56][C:30](=[CH:19][C:31]5=[N:57][C:39](=[C:24]([CH3:2])[C:41]1=[N:58]2)[C@@H:27]([CH2:11][CH2:14][C:33](=[NH2+:50])[OH:61])[C:44]5([CH3:4])[CH3:5])[C@@H:26]([CH2:10][CH2:13][C:32]([NH-:49])=[O:60])[C@:46]4([CH3:7])[CH2:20][C:36](=[NH:53])[OH:64])[NH:59]3)[OH:66])[O:70][P:71]([OH:67])([OH:68])=[O:69].[Co+2:90]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	8

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58502 chebi:58502 MQCMBMUJJHSGIF-QMUWONGRSA-K	adenosylcob(III)inamide phosphate adenosylcobinamide phosphate(1-)
bigg.metabolite:adocbip biggM:adocbip MQCMBMUJJHSGIF-OCUXTBADSA-M	Adenosyl cobinamide phosphate
hmdb:HMDB0012184 MQCMBMUJJHSGIF-QMUWONGRSA-M	Adenosyl cobinamide phosphate (3R,4S,5S,9S,10S,15S,19R,20R,21R)-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-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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)-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-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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 Adenosyl cobinamide phosphoric acid Adenosylcobinamide phosphoric acid
kegg.compound:C06509 keggC:C06509 MQCMBMUJJHSGIF-OCUXTBADSA-M	Adenosyl cobinamide phosphate Adenosylcobinamide phosphate
seed.compound:cpd03919 seedM:cpd03919 MQCMBMUJJHSGIF-QMUWONGRSA-K	Adenosyl cobinamide phosphate Adenosylcobinamide phosphate adenosyl-cobinamide phosphate adenosylcobinamide-P adocbip
sabiork.compound:1867 sabiorkM:1867 MQCMBMUJJHSGIF-QMUWONGRSA-M	Adenosyl cobinamide phosphate AdoCbi-P
metacyc.compound:ADENOSYLCOBINAMIDE-P metacycM:ADENOSYLCOBINAMIDE-P MQCMBMUJJHSGIF-QMUWONGRSA-K	adenosyl-cobinamide phosphate adenosylcobinamide-P
CHEBI:2481 chebi:2481 MQCMBMUJJHSGIF-QMUWONGRSA-M	adenosylcobinamide phosphate Adenosyl cobinamide phosphate
hmdb:HMDB12184 biggM:M_adocbip keggC:M_C06509 seedM:M_cpd03919	secondary/obsolete/fantasy identifier