4-Galloylquinic acid

CAT: 0926-KEA17037-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-KEA17037-01Size:5 mg

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CAS Number

110170-37-1

Smiles

CC1=CC (=C (C=C1) Cl) S (=O) (=O) O

Molecular Formula

C14H16O10

Molecular Weight

344.27 g/mol

Controlled

Chemical Information

4-O-Galloylquinic acid

4-O-Galloylquinic acid has been reported in Phyllanthus amarus, Paeonia lactiflora, and other organisms with data available.

CAS Number	110170-37-1
PubChem CID	475263
IUPAC Name	trans-(3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
Molecular Formula	C14H16O10
Molecular Weight	344.27
XLogP	-1.2
Topological Polar Surface Area	185
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	470

SMILES

C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O

InChI

InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11?,14?/m1/s1

InChIKey

OGYBSNRRBNHPNK-LPSXRXAPSA-N

Chemical Structure

2D Structure

CAS: 110170-37-1

CID: 475263

Formula: C14H16O10

MW: 344.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	344.27
XLogP3	-1.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	344.07434670
Monoisotopic Mass	344.07434670
Topological Polar Surface Area	185 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	470
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
379198	4-Galloylquinic acid
HY-N8592	4-O-Galloylquinic acid
GTR19183970	5-Galloylquinic acid
M31343-01	3-Galloylquinic acid
TBZ1237	4,5-Di-O-galloylquinic acid
T124058-01	3,4-Di-O-galloylquinic acid
T124062-01	3,5-Di-O-galloylquinic acid
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