MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

Feedback

5-Hydroxybenzimidazolylcobamide

	Properties	Image
MNX_ID	MNXM729159
reference	seedM:cpd02509
formula	C₆₀H₈₂CoN₁₃O₁₅P
global charge	-3
mol weight	1315.299
InChIKey	XPGIGUXFXFPGPG-GBQFUGSRSA-J
InChI	InChI=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
SMILES	CC1=C2N3C(=C(CCC(N)=O)[C@]2(C)CC(N)=O)C=C2[N+]4=C(C(C)=C5N6[C@@H]7[C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]5[C@@H](O)[C@H](O[C@@H]5CO)[N+]5=CN(C8=CC([O-])=CC=C85)[Co-4]364[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]73C)[C@@H](CCC(N)=O)C2(C)C

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
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=[C:38]2[CH:14]=[CH:10][C:31]([O-:75])=[CH:20]3)[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
Identifier	Description
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:17679 chebi:17679 CZOAGDFHXVBGHF-NCVPRIERSA-M	5-hydroxybenzimidazolylcob(I)amide 5-Hydroxybenzimidazolylcob(I)amide 5-hydroxybenzimidazolylcobamide
CHEBI:60494 chebi:60494 CZOAGDFHXVBGHF-NCVPRIERSA-L	5-hydroxybenzimidazolylcob(I)amide 5-hydroxybenzimidazolylcob(I)amide(1-)
metacyc.compound:5OH-benzimidazolyl-cob-MtrA metacycM:5OH-benzimidazolyl-cob-MtrA CZOAGDFHXVBGHF-NCVPRIERSA-L	Coalpha-[alpha-(5-hydroxybenzimidazolyl)]-cob(I)amide-[MtrA protein]
metacyc.compound:CPD-7162 metacycM:CPD-7162 CZOAGDFHXVBGHF-NCVPRIERSA-L	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