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adenosylcob(III)yrate

PropertiesImage
MNX_IDMNXM1584025 Image of MNXM1584025
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 MNXM1584025
SMILES (mnx)[C:1]12=[CH:8][C@@:40]([NH2:46])([C@:39]([CH2:31][C:32](=[CH2:33])[OH:58])([NH2:52])[C@H:38]1[CH2:34][CH2:35][C:36](=[CH2:37])[OH:59])[N@:53]1[CH2:11][C:7](=[C:23]([NH2:48])[C:6]3=[CH:10][C:5](=[CH:4][C:3]4=[CH:9][C:2](=[C:22]2[NH2:47])[C@:21]([CH2:18][C:19](=[CH2:20])[OH:60])([NH2:51])[C@@H:17]4[NH:54][O:56][O:57](=[NH:55])[OH:61])[C:24]([NH2:49])([NH2:50])[C@H:12]3[CH2:13][CH2:14][C:15](=[CH2:16])[OH:62])[C@@:45]([CH2:25][CH2:26][C:27](=[CH2:28])[CH3:29])([CH3:44])[C@@H:30]1[CH2:43][C:42](=[CH2:41])[OH:63].[CH3:64][c:65]1[cH:66][cH:67][cH:68][c:69]2[c:70]1[CH:71]=[CH:72][CH:73]2[N:74]1[NH:75][N:76]([NH2:77])[N:78]([OH:79])[O:80]1[OH:81].[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 		adenosylcob(III)yrate
adenosylcobyrate

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