NP-MRD: Showing NP-Card for Liquidambaric lactone (NP0141175)

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Record Information

Version

1.0

Created at

2022-06-29 22:14:45 UTC

Updated at

2022-06-29 22:14:45 UTC

NP-MRD ID

NP0141175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Liquidambaric lactone

Description

Liquidambaric lactone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Liquidambaric lactone is found in Liquidambar formosana. It was first documented in 2021 (PMID: 33556839). Based on a literature review very few articles have been published on Liquidambaric lactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200142D          

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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 20 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  1  0  0  0
 11 32  1  6  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]42C)[C@@H]3C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-18,20-22H,8-16H2,1-7H3/t17-,18+,20-,21+,22-,26-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
ATQBPBZOVWXRTA-PNZWHSTPSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.678

> <EXACT_MASS>
468.323959897

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       9.812   0.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.616  -0.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.352   0.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.891   0.945   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.695  -0.369   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.234  -0.330   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.959  -1.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.419  -1.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.683  -3.113   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.143  -3.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.340  -1.838   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.076  -0.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.287   0.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.747   0.841   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.502   2.183   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.905  -0.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.769  -1.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.019  -3.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.413  -3.354   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.622  -1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.983  -1.225   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.038   0.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.733   1.131   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.373   0.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.317  -1.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.505   2.464   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.060   2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.200  -0.392   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.760   0.155   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.557   0.498   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.599  -3.201   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.552  -3.363   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.285  -2.504   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.051  -3.259   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   33   34                                             
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   32                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   13                                                       
CONECT   16   14   17   21   30                                             
CONECT   17   16   11   18   31                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25   28                                             
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26   27                                             
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   23                                                            
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   16                                                       
CONECT   31   17                                                            
CONECT   32   11                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₄

Average Mass

468.6780 Da

Monoisotopic Mass

468.32396 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]42C)[C@@H]3C1

InChI Identifier

InChI=1S/C30H44O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-18,20-22H,8-16H2,1-7H3/t17-,18+,20-,21+,22-,26-,27+,28-,29-,30+/m0/s1

InChI Key

ATQBPBZOVWXRTA-PNZWHSTPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Liquidambar formosana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Caprolactone
Oxepane
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00051291

Chemspider ID

57257203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101335199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhu Y, Guan YJ, Chen QZ, Yuan LH, Xu QQ, Zhou ML, Liu H, Lin W, Zhang ZD, Zhou ZL, Dong JY: Pentacyclic Triterpenes from the resin of Liquidambar formosana have anti-angiogenic properties. Phytochemistry. 2021 Apr;184:112676. doi: 10.1016/j.phytochem.2021.112676. Epub 2021 Feb 5. [PubMed:33556839 ]

Showing NP-Card for Liquidambaric lactone (NP0141175)

MOL for NP0141175 (Liquidambaric lactone)

3D MOL for NP0141175 (Liquidambaric lactone)

3D SDF for NP0141175 (Liquidambaric lactone)

3D-SDF for NP0141175 (Liquidambaric lactone)

PDB for NP0141175 (Liquidambaric lactone)

3D PDB for NP0141175 (Liquidambaric lactone)

SMILES for NP0141175 (Liquidambaric lactone)

INCHI for NP0141175 (Liquidambaric lactone)

Structure for NP0141175 (Liquidambaric lactone)

3D Structure for NP0141175 (Liquidambaric lactone)