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5-Hydroxybenzimidazolylcobamide

PropertiesImage
MNX_IDMNXM729159 Image of MNXM729159
referenceseedM:cpd02509
formulaC60H82CoN13O15P
global charge-3
mol weight1315.299
InChIKeyXPGIGUXFXFPGPG-GBQFUGSRSA-J
InChIInChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,33-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H17,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-4/b40-22-;/t28-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1
SMILESCC1=C2N/C(=C\C3=C(CCC(=N)[O-])[C@](C)(CC(=N)O)C(=N3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]5c[nH]c6cc([O-])ccc65)O[C@@H]1CO)[C@H]4CC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co+]
MNX internals
InChI (mnx)InChI=1/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,33-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H17,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/b40-22-;/t28-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 Image of MNXM729159
SMILES (mnx)[CH3:1][C@H:28]([CH2:25][N:67]=[C:47]([CH2:18][CH2:19][C@:57]1([CH3:6])[C@@H:35]([CH2:21][C:44](=[NH:64])[OH:79])[C@@H:54]2[C@@:60]3([CH3:9])[C@@:59]([CH3:8])([CH2:24][C:46](=[NH:66])[OH:81])[C@H:34]([CH2:13][CH2:17][C:43](=[NH:63])[OH:78])[C:49](=[C:30]([CH3:3])[C:53]4=[N:69][C:36](=[C:32]([CH2:11][CH2:15][C:41](=[NH:61])[OH:76])[C@:58]4([CH3:7])[CH2:23][C:45](=[NH:65])[OH:80])/[CH:22]=[C:40]4/[C:56]([CH3:4])([CH3:5])[C@H:33]([CH2:12][CH2:16][C:42](=[NH:62])[OH:77])[C:48](=[C:29]([CH3:2])[C:52]1=[N:71]2)[NH:70]4)[NH:72]3)[OH:82])[O:87][P:89]([OH:84])(=[O:85])[O:88][C@@H:51]1[C@@H:39]([CH2:26][OH:74])[O:86][C@H:55]([n+:73]2[cH:27][nH:68][c:37]3[cH:20][c:31]([O-:75])[cH:10][cH:14][c:38]32)[C@@H:50]1[OH:83].[Co+:90]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

seed.compound:cpd02509
seedM:cpd02509
XPGIGUXFXFPGPG-GBQFUGSRSA-J 		5-Hydroxybenzimidazolylcobamide
5-Hydroxybenzimidazolylcob(I)amide
5-hydroxybenzimidazolyl cobamide
5-hydroxybenzimidazolylcob(I)amide
5-hydroxybenzimidazolylcobamide
Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-cobamide
cobalamin-HBI

CHEBI:60494
chebi:60494 		5-hydroxybenzimidazolylcob(I)amide(1-)
5-hydroxybenzimidazolylcob(I)amide

CHEBI:17679
chebi:17679 		5-hydroxybenzimidazolylcob(I)amide
5-Hydroxybenzimidazolylcob(I)amide
5-hydroxybenzimidazolylcobamide

metacyc.compound:5OH-benzimidazolyl-cob-MtrA
metacycM:5OH-benzimidazolyl-cob-MtrA 		Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-cob(I)amide-[MtrA protein]

metacyc.compound:CPD-7162
metacycM:CPD-7162 		Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-cob(I)amide
5-hydroxybenzimidazolyl cobamide
5-hydroxybenzimidazolylcob(I)amide
5-hydroxybenzimidazolylcobamide
cobalamin-HBI

chebi:12135
chebi:20580
chebi:2067
seedM:M_cpd02509 		secondary/obsolete/fantasy identifier