NP-MRD: Showing NP-Card for 3-beta-O-(cis-p-Coumaroyl)corosolic acid (NP0140835)

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Record Information

Version

2.0

Created at

2022-06-29 21:54:13 UTC

Updated at

2022-06-29 21:54:13 UTC

NP-MRD ID

NP0140835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-beta-O-(cis-p-Coumaroyl)corosolic acid

Description

Based on a literature review very few articles have been published on 3-beta-O-(cis-p-Coumaroyl)corosolic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223542D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223542D          

 45 50  0  0  1  0            999 V2000
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   -3.9849   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7474   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -3.5975    0.0000 C   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
   -4.3974   -3.4914    0.0000 O   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
  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
 11 12  1  0  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
 15 16  1  0  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 19 36  1  1  0  0  0
 17 37  1  6  0  0  0
 13 38  1  6  0  0  0
 39  9  1  1  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
  8 42  1  1  0  0  0
  5 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,24+,28-,29?,30?,32+,33+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
FEVUQLLYZLSRLB-YLYZQIMOSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

$$$$

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       6.422  -2.516   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.962  -2.516   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.652  -1.183   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.422   0.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.962   0.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.732   1.485   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.272   1.485   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.042   0.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.272  -1.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.732  -1.183   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.582   0.151   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.112  -1.183   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.128  -1.183   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   39   43                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   42                                             
CONECT    9    8   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14   38                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   37                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   19                                                            
CONECT   37   17                                                            
CONECT   38   13                                                            
CONECT   39    9    5   40                                                  
CONECT   40   39    2   41                                                  
CONECT   41   40                                                            
CONECT   42    8                                                            
CONECT   43    5   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
3-b-O-(cis-p-Coumaroyl)corosolate	Generator
3-b-O-(cis-p-Coumaroyl)corosolic acid	Generator
3-beta-O-(cis-p-Coumaroyl)corosolate	Generator
3-Β-O-(cis-p-coumaroyl)corosolate	Generator
3-Β-O-(cis-p-coumaroyl)corosolic acid	Generator

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 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)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,24+,28-,29?,30?,32+,33+,36+,37-,38-,39+/m1/s1

InChI Key

FEVUQLLYZLSRLB-YLYZQIMOSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

Chemspider ID

57257100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004780

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-beta-O-(cis-p-Coumaroyl)corosolic acid (NP0140835)

MOL for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

3D MOL for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

3D SDF for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

3D-SDF for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

PDB for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

3D PDB for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

SMILES for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

INCHI for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

Structure for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)

3D Structure for NP0140835 (3-beta-O-(cis-p-Coumaroyl)corosolic acid)