4-o-Caffeoylshikimic acid

CAT: 0926-FHA84265Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-FHA84265Size:500 mg

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CAS Number

180842-65-3

Smiles

O[C@@H]1CC (=C[C@@H] (O) [C@H]1OC (=O) \C=C\c2ccc (O) c (O) c2) C (=O) O

Molecular Formula

C16H16O8

Molecular Weight

336.29 g/mol

Controlled

Chemical Information

4-O-Caffeoylshikimic acid

4-O-Caffeoylshikimic acid is a hydroxycinnamic acid.

CAS Number	180842-65-3
PubChem CID	49821869
IUPAC Name	(3R,4S,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-1-carboxylic acid
Molecular Formula	C16H16O8
Molecular Weight	336.29
XLogP	0.2
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	540

SMILES

C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1

InChIKey

VTURJKQJEXSKNY-GDDAOPKQSA-N

Chemical Structure

2D Structure

CAS: 180842-65-3

CID: 49821869

Formula: C16H16O8

MW: 336.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	336.29
XLogP3	0.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	336.08451746
Monoisotopic Mass	336.08451746
Topological Polar Surface Area	145 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	540
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FHA98112	3-o-Caffeoylshikimic acid
YCA26362-01	5-o-Caffeoylshikimic acid
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DAA37477	4,4'-Di-o-methylellagic acid
MC71595-01	Coumaric acid 4-O-glucoside
FD74035-01	3,4’-O-dimethylellagic acid
FC70134	O-Cresol-4-sulphonic acid
DBA70588-01	Chlorpropham-4-hydroxy-o-sulfonic acid
IHA07503-01	3,4-o-Isopropylidene shikimic acid
MM46686-01	4-O-Methyl-D-glucuronic acid

Catalog	Name
HY-N8650	4-O-Caffeoylshikimic acid
MBS5791010	3-O-Caffeoylshikimic acid
GTR19155006-01	5-O-Caffeoylshikimic acid
HY-N8321R	5-O-Caffeoylshikimic acid (Standard)
TRC-C843760-100MG	trans-3-O-Caffeoylshikimic Acid
HY-N8592	4-O-Galloylquinic acid
HY-N8977	4-O-Methylgrifolic acid
T126287-01	4'-O-Glucopyranosylsinapic acid
TN6647-01	4-O-Cinnamoylquinic acid
RM-C065300-01	4-O-Caffeoylquinic Acid