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Screening compounds

Lithospermic acid

Also known as 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, (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, monardic acid A

CAS 28831-65-4Formula C27H22O12Molar mass 538.46 g/mol
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Lithospermic acid chemical structure, C27H22O12, CAS 28831-65-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
28831-65-4
Formula
C27H22O12
Molar mass
538.46 g/mol
HS code
293299
Category
Screening compounds

What is Lithospermic acid?

Plain description, key identifiers and synonyms

(+)-Lithospermic acid has been reported in Salvia miltiorrhiza.

Identifiers

Registry numbers, names and line notations, tap to copy

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
CAS number
28831-65-4
Molecular formula
C27H22O12
UNII
100IP83JAC
MDL number
MFCD03427311, MFCD15146876
InChIKey
UJZQBMQZMKFSRV-RGKBJLTCSA-N
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
Canonical SMILES
O=C(C=Cc1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O
Isomeric 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

Synonyms

  • 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
  • (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
  • monardic acid A
  • 3-Benzofurancarboxylic acid, 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-
  • (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
  • Lithospermic acid a
  • (+)-Lithospermic acid
  • (2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
  • Lithospermic acid, (+)-
  • 4-[(E)-3-[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
  • 4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid
  • Lithospermic-acid
  • lithiospermic acid
  • Lithospermic acid (Standard)
  • (E)-4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
  • (2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylicacid
  • (2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
  • 3-Benzofurancarboxylic acid, 4-((1E)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S,3S)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
538.46 g/molcalc.
Exact mass
538.1111 Dacalc.
LogP (octanol/water)
2.77calc.
Topological polar surface area
211.3 Ųcalc.
Hydrogen bond donors
7calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
8calc.
Heavy atoms
39calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.15calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(C=Cc1cccc2c1CC(c1ccccc1)O2)OCCc1ccccc1

O=C(C=Cc1cccc2c1CC(c1ccccc1)O2)OCCc1ccccc1

4 rings, 28 atoms.

8 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Lithospermic acid suppliers

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All 2 suppliers

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Where suppliers are based

2 suppliers in 1 country

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Lithospermic acid price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Lithospermic acid is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Lithospermic acid is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Lithospermic acid, based on the data on this page

What is Lithospermic acid?

(+)-Lithospermic acid has been reported in Salvia miltiorrhiza.

What is the CAS number of Lithospermic acid?

The CAS registry number of Lithospermic acid is 28831-65-4.

What is the molecular formula and weight of Lithospermic acid?

The molecular formula of Lithospermic acid is C27H22O12 and its molar mass is 538.46 g/mol.

What is Lithospermic acid used for?

Known uses and roles of Lithospermic acid include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Lithospermic acid hazardous?

No GHS hazard classification for Lithospermic acid is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Lithospermic acid?

Lithospermic acid is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Lithospermic acid?

CompoundList lists 2 suppliers of Lithospermic acid in China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Lithospermic acid?

Suppliers quote Lithospermic acid on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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