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Lithospermic acid

CAT: 1410-M18368-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M18368-02Size:1 mL x 10 mM in DMSO
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Description
Lithospermic acid is a potent anti-HIV agent and shows anti-gonadotrophic and anti-thyroidal effects.
CAS Number
28831-65-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
538.46
Molecular Formula
C27H22O12
Notes
Research use only, not for human use.
Receptor
HIV

Chemical Information

Lithospermic Acid

4-(3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid has been reported in Salvia miltiorrhiza, Origanum vulgare, and other organisms with data available.

CAS Number28831-65-4
PubChem CID6441498
IUPAC Name(2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
Molecular FormulaC27H22O12
Molecular Weight538.5
XLogP2.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity922
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O
InChI
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
InChIKey
UJZQBMQZMKFSRV-RGKBJLTCSA-N
Chemical Structure
2D Structure
2D structure of Lithospermic Acid
CAS: 28831-65-4
CID: 6441498
Formula: C27H22O12
MW: 538.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.5
XLogP32.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass538.11112613
Monoisotopic Mass538.11112613
Topological Polar Surface Area211 Ų
Heavy Atom Count39
Formal Charge0
Complexity922
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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Alternative Products

CatalogName
MBS3840506-01lithospermic acid
HY-N0823R-01Lithospermic acid (Standard)
A14660-500Lithospermic acid 500mg
A14660-25Lithospermic acid 25mg
A14660-100Lithospermic acid 100mg
A14660-50Lithospermic acid 50mg
A14660-10Lithospermic acid 10mg
A14660-5Lithospermic acid 5mg
A14660-1Lithospermic acid 1mg
GTR19158512-01Lithospermic acid B

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