Liquidambaric acid [M+H]+
Basic information
- CAS
4481-62-3- Standard SMILES
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12- InChIKey
SLJTWDNVZKIDAU-UHFFFAOYSA-N- Molecular formula
- C30H46O3
- Average molar mass
- 454.7 g/mol
- Monoisotopic mass
- 454.34469533
Overview
Betulonic acid has been reported in Betula platyphylla, Acacia sparsiflora, and Ficus with data available.
Names & identifiers
- Preferred name
- Liquidambaric acid [M+H]+
- IUPAC
- 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
- English name
- Betulonicacid
- Molecular formula
- C30H46O3
- Molecular weight
- 454.68
Names & synonyms
Liquidambaric acid [M+H]+orb1222252DTXSID80963280NSC152534s3900LS-15289Betulonic acid; Betulinonic acid; LiquidaMba; Liquidambaricacid;1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acidBetulonic acidLiquidambaric acidPrazocinPrazosine
Show more names
LiquidaMbaBetulonicaciBetunolic acidLulu Tong acidBetulinonic acidBetulonic Acid(P)
Database identifiers
- CAS
4481-62-3- PubChem CID
- 289985
- DTXSID
DTXSID80963280
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 902
Physicochemical properties
- Melting point
- 253 °C · 253 °C
- Boiling point
- 548.1 · 548.1±33.0 °C(Predicted)
- Density
- 1.061 · 1.061±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 4.62 · 4.62±0.70(Predicted)
- color
- White to Off-White
- Major Application
- food and beverages
- InChIKey
- SLJTWDNVZKIDAU-SVAFSPIFSA-N
- SMILES
- C1(=O)[C@@]([C@]2([C@](C)(CC1)[C@]1([H])[C@@]([C@]3([C@@](CC1)([H])[C@@]1([C@@](CC[C@H]1C(C)=C)(C(O)=O)CC3)[H])C)(C)CC2)[H])(C)C
- FDA UNII
- 7 C1UV6ITF5 · 7C1UV6ITF5
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 29389090
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H314-H227-H290
- Precautionary statements
- P501-P210-P234-P264-P280-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405
Chemistry & industry
Applications
Uses(+)-Betulonic Acid shows potent cytotoxic activities against PC3, MGC-803, Bcap-37, and MCF-7 cell lines.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Betulonic acid is a triterpenoid. It has a role as an anticoronaviral agent.
Suppliers
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Related reactions
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Compound notes
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