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

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coenzyme B

	Properties	Image
MNX_ID	MNXM921
reference	chebi:58596
formula	C₁₁H₁₉NO₇PS
global charge	-3
mol weight	340.314
InChIKey	JBJSVEVEEGOEBZ-SCZZXKLOSA-K
InChI	InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1
SMILES	C[C@@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCCCCCS)C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
SMILES (mnx)	[CH3:1][C@H:8]([C@@H:10]([C:11](=[O:14])[OH:15])[N:12]=[C:9]([CH2:6][CH2:4][CH2:2][CH2:3][CH2:5][CH2:7][SH:21])[OH:13])[O:19][P:20]([OH:16])([OH:17])=[O:18]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	22
in models (compartimentalized)	13

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58596 chebi:58596 JBJSVEVEEGOEBZ-SCZZXKLOSA-K	coenzyme B (2S,3R)-3-(phosphonatooxy)-2-[(7-sulfanylheptanoyl)amino]butanoate coenzyme B(3-)
vmhM:cob vmhmetabolite:cob JBJSVEVEEGOEBZ-SCZZXKLOSA-N	Coenzyme B
kegg.compound:C04628 keggC:C04628 JBJSVEVEEGOEBZ-SCZZXKLOSA-N	Coenzyme B CoB HTP N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate N-(7-Mercaptoheptanoyl)threonine O3-phosphate
bigg.metabolite:cob biggM:cob	Coenzyme b
seed.compound:cpd02817 seedM:cpd02817 JBJSVEVEEGOEBZ-SCZZXKLOSA-K	HTP 7-mercaptoheptanoyl threonine phosphate CoB Coenzyme B H-S-CoB HS-HTP N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate N-(7-Mercaptoheptanoyl)threonine O3-phosphate N-(7-mercaptoheptanoyl)-3-O-phosphono-L-threonine N-(7-mercaptoheptanoyl)-3-phospho-L-threonine N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate N-(7-mercaptoheptanoyl)threonine 3-O-phosphate N-(7-mercaptoheptanoyl)threonine O3-phosphate N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine N-(7-sulfanylheptanoyl)-3-phospho-L-threonine N-(7-sulfanylheptanoyl)-L-threonine 3-O-phosphate cob coenzyme B coenzyme b
CHEBI:28890 chebi:28890 JBJSVEVEEGOEBZ-SCZZXKLOSA-N	coenzyme B (2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid (2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid 7-mercaptoheptanoyl-O-phospho-L-threonine 7-mercaptoheptanoylthreonine phosphate 7-thioheptanoyl-threonine O-phosphate Coenzyme B HTP MHTP N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate N-(7-Mercaptoheptanoyl)threonine O3-phosphate N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine N-(7-sulfanylheptanoyl)-3-phospho-L-threonine N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)
metacyc.compound:CPD-1281 metacycM:CPD-1281 JBJSVEVEEGOEBZ-SCZZXKLOSA-K	coenzyme B 7-mercaptoheptanoyl threonine phosphate CoB H-S-CoB HS-HTP N-(7-mercaptoheptanoyl)-3-O-phosphono-L-threonine N-(7-mercaptoheptanoyl)-3-phospho-L-threonine N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate N-(7-mercaptoheptanoyl)threonine 3-O-phosphate N-(7-mercaptoheptanoyl)threonine O3-phosphate N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine N-(7-sulfanylheptanoyl)-3-phospho-L-threonine N-(7-sulfanylheptanoyl)-L-threonine 3-O-phosphate N-(7-sulfanylheptanoyl)threonine
chebi:12434 chebi:12534 chebi:14009 chebi:21474 chebi:23350 chebi:46031 chebi:7093 biggM:M_cob keggC:M_C04628 seedM:M_cpd02817 vmhM:M_cob	secondary/obsolete/fantasy identifier