NP-MRD: Showing NP-Card for Quinovic acid (NP0140852)

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Record Information

Version

2.0

Created at

2022-06-29 21:55:03 UTC

Updated at

2022-06-29 21:55:04 UTC

NP-MRD ID

NP0140852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quinovic acid

Description

Quinovic acid, also known as quinovate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Quinovic acid is found in Bhesa paniculata, Cephalanthus occidentalis, Dialium excelsum, Fagonia cretica, Guettarda platypoda, Heinsia crinita, Dolichandra unguis-cati, Mitragyna inermis, Fleroya stipulosa, Nauclea diderrichii, Stereospermum acuminatissimum, Tetraena coccinea and Uncaria hirsuta. Quinovic acid was first documented in 2021 (PMID: 35008620). Based on a literature review a small amount of articles have been published on Quinovic acid (PMID: 35757466) (PMID: 35176920) (PMID: 34503407) (PMID: 33608582).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223552D          

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M  END

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M  END


  Mrv1652306292223552D          

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   -1.5099   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  6  0  0  0
 17 25  1  6  0  0  0
 13 26  1  6  0  0  0
 27  9  1  1  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  6  0  0  0
  8 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C(O)=O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
OJUYFGQEMPENCE-DPKHZRJYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -8.208  -1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.117  -6.715   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.128  -1.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.803  -7.423   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.818  -7.851   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   30                                             
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14   26                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   25                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   17                                                            
CONECT   26   13                                                            
CONECT   27    9    5   28                                                  
CONECT   28   27    2   29                                                  
CONECT   29   28                                                            
CONECT   30    8   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
Quinovate	Generator
(3beta)-3-Hydroxyurs-12-ene-27,28-dioic acid	MeSH

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C(O)=O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1

InChI Key

OJUYFGQEMPENCE-DPKHZRJYSA-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
Bhesa paniculata	LOTUS Database	35616633
Cephalanthus occidentalis	LOTUS Database	35616633
Dialium excelsum	LOTUS Database	35616633
Fagonia cretica	LOTUS Database	35616633
Guettarda platypoda	LOTUS Database	35616633
Heinsia crinita	LOTUS Database	35616633
Macfadyena unguis-cati	LOTUS Database	35616633
Mitragyna inermis	LOTUS Database	35616633
Mitragyna stipulosa	LOTUS Database	35616633
Nauclea diderrichii	LOTUS Database	35616633
Stereospermum acuminatissimum	LOTUS Database	35616633
Tetraena coccinea	LOTUS Database	35616633
Uncaria hirsuta	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
19-oxosteroid
Oxosteroid
Steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

C00035935

Chemspider ID

107733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

120678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han Y, Yang Y, Li Y, Yin X, Chen Z, Yang D, Yang Y, Yang Y, Yang X: Genome-Wide Identification of OSC Gene Family and Potential Function in the Synthesis of Ursane- and Oleanane-Type Triterpene in Momordica charantia. Int J Mol Sci. 2021 Dec 24;23(1). pii: ijms23010196. doi: 10.3390/ijms23010196. [PubMed:35008620 ]
Ngnokam Jouogo DC, Tamokou JD, Teponno RB, Matsuete-Takongmo G, Voutquenne-Nazabadioko L, Tapondjou LA, Ngnokam D: Chemotaxonomy and Antibacterial Activity of the Extracts and Chemical Constituents of Psychotria succulenta Hiern. (Rubiaceae). Biomed Res Int. 2022 Jun 15;2022:7856305. doi: 10.1155/2022/7856305. eCollection 2022. [PubMed:35757466 ]
Tri MD, Tram TTM, Ngoc LH, An TNM, Phat NT, Minh PN, Kieu NV, Van Son D, Nguyen TP, Mai TTN, Duong TH: Recurvataside, a new saponin from aerial parts of Mussaenda recurvata. Nat Prod Res. 2022 Feb 17:1-8. doi: 10.1080/14786419.2022.2039137. [PubMed:35176920 ]
Orhan IE, Rauf A, Saleem M, Khalil AA: Natural Molecules as Talented Inhibitors of Nucleotide Pyrophosphatases/ Phosphodiesterases (PDEs). Curr Top Med Chem. 2022;22(3):209-228. doi: 10.2174/1568026621666210909164118. [PubMed:34503407 ]
Sharaf MH, El-Sherbiny GM, Moghannem SA, Abdelmonem M, Elsehemy IA, Metwaly AM, Kalaba MH: New combination approaches to combat methicillin-resistant Staphylococcus aureus (MRSA). Sci Rep. 2021 Feb 19;11(1):4240. doi: 10.1038/s41598-021-82550-4. [PubMed:33608582 ]

Showing NP-Card for Quinovic acid (NP0140852)

MOL for NP0140852 (Quinovic acid)

3D MOL for NP0140852 (Quinovic acid)

3D SDF for NP0140852 (Quinovic acid)

3D-SDF for NP0140852 (Quinovic acid)

PDB for NP0140852 (Quinovic acid)

3D PDB for NP0140852 (Quinovic acid)

SMILES for NP0140852 (Quinovic acid)

INCHI for NP0140852 (Quinovic acid)

Structure for NP0140852 (Quinovic acid)

3D Structure for NP0140852 (Quinovic acid)