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adenosylcobinamide

PropertiesImage
MNX_IDMNXM1583424 Image of MNXM1583424
referencechebi:2480
formulaC58H84CoN16O11
global charge1
mol weight1240.344
InChIKeyKQXSPGAEBZWHMC-QMUWONGRSA-M
InChIInChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)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;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1
SMILESCC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)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](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/C48H73N11O8.C10H13N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)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;/h19,23,26-29,43,58,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+2/b31-19?,41-24?,42-25?;;/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 Image of MNXM1583424
SMILES (mnx)[CH3:1][C@H:23]([CH2:22][NH:55][C:38]([CH2:16][CH2:17][C@:45]1([CH3:6])[C@@H:29]([CH2:18][C:35]([NH2:52])=[O:64])[C@@H:43]2[C@@:48]3([CH3:9])[C@@:47]([CH3:8])([CH2:21][C:37]([NH2:54])=[O:66])[C@H:28]([CH2:12][CH2:15][C:34]([NH2:51])=[O:63])[C:40](=[N:59]3)[C:25]([CH3:3])=[C:42]3[C@@:46]([CH3:7])([CH2:20][C:36]([NH2:53])=[O:65])[C@H:26]([CH2:10][CH2:13][C:32]([NH2:49])=[O:61])[C:30](=[N:56]3)[CH:19]=[C:31]3[C:44]([CH3:4])([CH3:5])[C@H:27]([CH2:11][CH2:14][C:33]([NH2:50])=[O:62])[C:39](=[N:57]3)[C:24]([CH3:2])=[C:41]1[NH:58]2)=[O:67])[OH:60].[CH3:68][C@@H:71]1[C@@H:73]([OH:83])[C@@H:74]([OH:84])[C@H:77]([n:82]2[cH:70][n:81][c:72]3[c:75]([NH2:78])[n:79][cH:69][n:80][c:76]32)[O:85]1.[Co+2:86]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)16
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:2480
chebi:2480
KQXSPGAEBZWHMC-QMUWONGRSA-M 		adenosylcobinamide
5'-deoxy-5'-adenosylcobinamide
Adenosyl cobinamide
adenosylcob(III)inamide
hmdb:HMDB0006903
KQXSPGAEBZWHMC-QMUWONGRSA-M 		Adenosyl cobinamide
(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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-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)-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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-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
5'-Deoxy-5'-adenosylcobinamide
Adenosylcob(III)inamide

seed.compound:cpd03918
seedM:cpd03918
KQXSPGAEBZWHMC-QMUWONGRSA-M 		Adenosyl cobinamide
Adenosylcobinamide
AdoCbi
adenosylcobinamide
adocbi

metacyc.compound:ADENOSYLCOBINAMIDE
metacycM:ADENOSYLCOBINAMIDE
KQXSPGAEBZWHMC-QMUWONGRSA-M 		adenosylcobinamide
AdoCbi

hmdb:HMDB0006964
hmdb:HMDB06903
hmdb:HMDB06964
seedM:M_cpd03918 		secondary/obsolete/fantasy identifier