AG002UMH

27741-01-1 | Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-

AG002UMH

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CAS Number	27741-01-1
Catalog Number	AG002UMH(AGN-PC-0R3HDO)
Chemical Name	Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-
IUPAC Name	(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
InChI	InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
InChI Key	ZJDOESGVOWAULF-OGJQONSISA-N
MDL Number	MFCD00210294
Molecular Formula	C16H22O10
Molecular Weight	374.3399
SMILES	O=C(C1=CO[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@]3([H])[C@]1([H])CC=C3CO)O
Synonyms	geniposidic acid, Geniposidic acid, 27741-01-1, CHEBI:5301, (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, AC1L9EI8, CHEMBL460031, Geniposidinsaure, geniposidic-acid, Geniposidic?acid, (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-, Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-, SCHEMBL227010, AOB5592, DTXSID40182091, ACT03350, HY-N0010, ZINC4102166, Geniposidic acid, >=98% (HPLC), MFCD00210294, AKOS015896744, AC-8846, AN-7591, CS-2499, MCULE-1737897361, NCGC00346663-03, AB0135678, AB2000565, N1272, S2413, C11673, AB01559137_03, 27741-01-1,103530-48-9(monosodiumsalt), 741G011, I07-0202, Q-100352, BRD-K73771095-001-03-3, (1S,4aS,7aS)-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S-(1alpha,4aalpha,7aalpha))-, Cyclopenta[c]pyran-4-carboxylicacid, 1-(b-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-,(1S,4aS,7aS)-, Geniposidicacid, null, CID443354, ACN-047087, C16-H22-O10, C058966, Geniposidic acid, 98%, from Gardenia jasminoides Ellis - 5MG 5mg,

Complexity	602
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	374.121g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	374.342g/mol
Monoisotopic Mass	374.121g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	166A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number