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Clinopodic acid E

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Description
The roots of Salvia miltiorrhiza Bge.
CAS Number
159736-38-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
538.5
Molecular Formula
C27H22O12
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Clinopodic Acid E

clinopodic acid E has been reported in Clinopodium chinense and Salvia flava with data available.

CAS Number159736-38-6
PubChem CID44537885
IUPAC Name(2R,3R)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
Molecular FormulaC27H22O12
Molecular Weight538.5
XLogP3.2
Topological Polar Surface Area200
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity907
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O[C@@H]([C@@H](O3)C(=O)O)C4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22-,24-,25-/m1/s1
InChIKey
KPKHMGUZUPELJC-ZPOOTWMUSA-N
Chemical Structure
2D Structure
2D structure of Clinopodic Acid E
CAS: 159736-38-6
CID: 44537885
Formula: C27H22O12
MW: 538.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.5
XLogP33.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass538.11112613
Monoisotopic Mass538.11112613
Topological Polar Surface Area200 Ų
Heavy Atom Count39
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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