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cyanocob(III)alamin

PropertiesImage
MNX_IDMNXM1586167 Image of MNXM1586167
referencechebi:17439
formulaC63H88CoN14O14P
global charge0
mol weight1355.388
InChIKeyRMRCNWBMXRMIRW-WZHZPDAFSA-L
InChIInChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
SMILESCC1=C2N3[C@@H]4[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@H](O[C@@H]2CO)n2c[n+](c5cc(C)c(C)cc52)[Co-3]325(C#N)[N+]3=C1[C@@H](CCC(N)=O)C(C)(C)C3=CC1=[N+]2C(=C(C)C2=[N+]5[C@]4(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O
MNX internals
InChI (mnx)InChI=1/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,73,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);;/q;-1;+1/b42-23?,54-32?,55-33?;;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 Image of MNXM1586167
SMILES (mnx)[C-:91]#[N:92].[CH3:1][c:29]1[cH:20][c:39]2[c:40]([cH:21][c:30]1[CH3:2])[n:75]([C@@H:57]1[C@H:52]([OH:84])[C@H:53]([O:89][P:90]([OH:85])(=[O:86])[O:88][C@H:31]([CH3:3])[CH2:26][NH:69][C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46]([NH2:66])=[O:80])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48]([NH2:68])=[O:82])[C@H:36]([CH2:14][CH2:17][C:45]([NH2:65])=[O:79])[C:51](=[N:74]5)[C:33]([CH3:5])=[C:55]5[C@@:60]([CH3:9])([CH2:24][C:47]([NH2:67])=[O:81])[C@H:34]([CH2:12][CH2:15][C:43]([NH2:63])=[O:77])[C:38](=[N:71]5)[CH:23]=[C:42]5[C:58]([CH3:6])([CH3:7])[C@H:35]([CH2:13][CH2:16][C:44]([NH2:64])=[O:78])[C:50](=[N:72]5)[C:32]([CH3:4])=[C:54]3[NH:73]4)=[O:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)[cH:28][n:70]2.[Co+:93]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-3149505
reactomeM:R-ALL-3149505
CHEBI:17439
chebi:17439
RMRCNWBMXRMIRW-WZHZPDAFSA-L 		cyanocob(III)alamin
CN-Cbl
CO-CYANOCOBALAMIN
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide
Cyanocob(III)alamin
Dicopac
Vitamin B12 complex
cyanocobalamin
vitamin B-12

metacyc.compound:CPD-315
metacycM:CPD-315
RMRCNWBMXRMIRW-WZHZPDAFSA-L 		cyanocob(III)alamin
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide
alphamine
crystamine
cyanocobalamin
cyanoject
cyomin
cytamen
hydrobexan
rubesol
rubramin
vitamin B12

chebi:14041
chebi:23435
chebi:3979
chebi:48820
chebi:60496 		secondary/obsolete/fantasy identifier