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adenosylcobyrate

PropertiesImage
MNX_IDMNXM1584788 Image of MNXM1584788
referencechebi:58504
formulaC55H76CoN15O11
global charge0
mol weight1182.24
InChIKeyAXZSUSWNAXMBBB-NQYRMHKHSA-L
InChIInChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
SMILESCC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=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](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/C45H66N10O8.C10H13N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,54H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+2/b28-18?,38-21?,39-22?;;/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 Image of MNXM1584788
SMILES (mnx)[CH3:1][C:21]1=[C:38]2[C@:42]([CH3:5])([CH2:16][CH2:15][C:35](=[O:62])[OH:63])[C@@H:26]([CH2:17][C:32]([NH2:49])=[O:59])[C@H:40]([C@@:45]3([CH3:8])[C@@:44]([CH3:7])([CH2:20][C:34]([NH2:51])=[O:61])[C@H:25]([CH2:11][CH2:14][C:31]([NH2:48])=[O:58])[C:37](=[N:55]3)[C:22]([CH3:2])=[C:39]3[C@@:43]([CH3:6])([CH2:19][C:33]([NH2:50])=[O:60])[C@H:23]([CH2:9][CH2:12][C:29]([NH2:46])=[O:56])[C:27](=[N:52]3)[CH:18]=[C:28]3[C:41]([CH3:3])([CH3:4])[C@H:24]([CH2:10][CH2:13][C:30]([NH2:47])=[O:57])[C:36]1=[N:53]3)[NH:54]2.[CH3:64][C@@H:67]1[C@@H:69]([OH:79])[C@@H:70]([OH:80])[C@H:73]([n:78]2[cH:66][n:77][c:68]3[c:71]([NH2:74])[n:75][cH:65][n:76][c:72]32)[O:81]1.[Co+2:82]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58504
chebi:58504
AXZSUSWNAXMBBB-NQYRMHKHSA-L 		adenosylcobyrate
adenosylcob(III)yrate

seed.compound:cpd03917
seedM:cpd03917
AXZSUSWNAXMBBB-NQYRMHKHSA-L 		Adenosylcobyric acid
Adenosyl cobyrinate hexaamide
adcobhex
adenosyl-cobyrate
adenosyl-cobyric acid
adenosylcobyrate
adenosylcobyric acid

vmhM:adcobhex
vmhM:adcobhex
vmhmetabolite:adcobhex
vmhmetabolite:adcobhex
AXZSUSWNAXMBBB-NQYRMHKHSA-L 		adenosyl-cobyric acid
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carb

metacyc.compound:CPD-691
metacycM:CPD-691
AXZSUSWNAXMBBB-NQYRMHKHSA-L 		adenosylcobyrate
adenosylcobyric acid

CHEBI:2483
chebi:2483
AXZSUSWNAXMBBB-NQYRMHKHSA-M 		adenosylcobyric acid
5'-deoxy-5'-adenosylcobyric acid
Adenosyl cobyrinate hexaamide
Adenosylcobyric acid

seedM:M_cpd03917
vmhM:M_adcobhex 		secondary/obsolete/fantasy identifier