B7G

heptyl beta-D-glucopyranoside

Created:	1999-07-08
Last modified:	2020-07-17

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	5
Bond Count	45
Aromatic Bond Count	0

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Chemical Component Summary
Name	heptyl beta-D-glucopyranoside
Synonyms	HEPTYL-BETA-D-GLUCOPYRANOSIDE; heptyl beta-D-glucoside; heptyl D-glucoside; heptyl glucoside
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₁₃ H₂₆ O₆
Molecular Weight	278.342
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(CCCCCCC)C1OC(C(O)C(O)C1O)CO
SMILES	CACTVS	3.341	CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES	CACTVS	3.341	CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey	InChI	1.03	NIDYWHLDTIVRJT-UJPOAAIJSA-N

Drug Info: DrugBank

DrugBank ID	DB03338
Name	Heptyl glucoside
Groups	experimental
Synonyms	Heptyl beta-D-glucopyranoside 1-Heptyl beta-D-glucoside n-Heptyl beta-D-glucoside Heptyl glucoside n-Heptyl beta-D-glucopyranoside
CAS number	78617-12-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Peptidyl-prolyl cis-trans isomerase FKBP1A	MGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFM...	unknown
Peroxisome proliferator-activated receptor delta	MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682