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

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biotinate sulfoxide

	Properties	Image
MNX_ID	MNXM3932
reference	chebi:62046
formula	C₁₀H₁₅N₂O₄S
global charge	-1
mol weight	259.307
InChIKey	KCSKCIQYNAOBNQ-YBSFLMRUSA-M
InChI	InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1
SMILES	O=C([O-])CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1=O

MNX internals

InChI (mnx)	InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1
SMILES (mnx)	[CH2:1]([CH2:2][CH2:4][C:8](=[O:13])[OH:14])[CH2:3][C@H:7]1[C@@H:9]2[C@H:6]([CH2:5][S:17]1=[O:16])[N:11]=[C:10]([OH:15])[NH:12]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62046 chebi:62046 KCSKCIQYNAOBNQ-YBSFLMRUSA-M	biotinate sulfoxide 5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate D-biotin sulfoxide biotin sulfoxide biotinate S-oxide biotinate sulfoxide(1-)
kegg.compound:C20386 keggC:C20386 KCSKCIQYNAOBNQ-YBSFLMRUSA-N	Biotin sulfoxide
hmdb:HMDB0249229 KCSKCIQYNAOBNQ-UHFFFAOYSA-N	Biotin sulfoxide 5-{2,5-dioxo-hexahydro-1H-5lambda⁴-thieno[3,4-d]imidazolidin-4-yl}pentanoic acid 5-{2-hydroxy-5-oxo-1H,3ah,4H,6H,6ah-5-thieno[3,4-D]imidazol-6-yl}pentanoate 5-{2-hydroxy-5-oxo-1H,3ah,4H,6H,6ah-5lambda⁴-thieno[3,4-D]imidazol-6-yl}pentanoate D-Biotin-D-sulfoxide D-Biotin-D-sulphoxide biotin sulfoxide
bigg.metabolite:btnso biggM:btnso KCSKCIQYNAOBNQ-UHFFFAOYSA-M	D-biotin d-sulfoxide
CHEBI:62193 chebi:62193 KCSKCIQYNAOBNQ-YBSFLMRUSA-N	biotin sulfoxide 5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid biotin S-oxide
vmhM:btnso vmhmetabolite:btnso KCSKCIQYNAOBNQ-UHFFFAOYSA-M	d-biotin d-sulfoxide
seed.compound:cpd15414 seedM:cpd15414 KCSKCIQYNAOBNQ-YBSFLMRUSA-M	d-biotin d-sulfoxide 1H-thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5-oxide, (3aS,4S,5S,6aR)- 1H-thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5-oxide, (3aS-(3aalpha,4beta,5alpha,6aalpha))- Biotin sulfoxide biotin sulfoxide btnso
metacyc.compound:CPD-722 metacycM:CPD-722 KCSKCIQYNAOBNQ-YBSFLMRUSA-M	d-biotin d-sulfoxide 5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate biotin sulfoxide
biggM:M_btnso keggC:M_C20386 seedM:M_cpd15414 vmhM:M_btnso	secondary/obsolete/fantasy identifier