NP-MRD: Showing NP-Card for Ainsliaene D (NP0351803)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-11-05 18:02:14 UTC

Updated at

2025-12-20 01:35:38 UTC

NP-MRD ID

NP0351803

Natural Product DOI

https://doi.org/10.57994/4873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ainsliaene D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05122311142D          

 22 25  0  0  1  0            999 V2000
   -0.2312   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.0186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3726   -1.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8122    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -1.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2648   -1.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -1.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3718   -2.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    0.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0233    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -0.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6553   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  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
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  1  0  0  0
  6 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@]3([H])C(C)(C)[C@H]4C[C@@]13C(CO[C@H]2OCC)=C[C@@H]4O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-4-19-15-11-5-6-14-16(2,3)12-8-17(11,14)10(9-20-15)7-13(12)18/h7,11-15,18H,4-6,8-9H2,1-3H3/t11-,12-,13-,14-,15+,17+/m0/s1

> <INCHI_KEY>
SLVDGVUNSKXCOQ-PTCFPADLSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.392

> <EXACT_MASS>
278.188194697

$$$$

HEADER    PROTEIN                                 12-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.432  -1.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.352  -0.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.130  -0.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.255  -1.901   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       2.562  -2.716   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       2.755  -1.212   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.383   0.194   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.915   0.353   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.818  -0.893   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.190  -2.300   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.094  -3.547   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.466  -4.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.370  -6.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.659  -2.459   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.427  -3.793   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       2.752  -3.704   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.288  -3.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.479   1.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.947   1.282   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.043   2.529   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.319  -0.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.223  -1.371   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   21                                             
CONECT    3    2                                                            
CONECT    4    2    5    6   17                                             
CONECT    5    4                                                            
CONECT    6    4    7   14   22                                             
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10    6   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    4                                                       
CONECT   18    7   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    2   22                                                  
CONECT   22   21    6                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₃

Average Mass

278.3920 Da

Monoisotopic Mass

278.18819 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@]3([H])C(C)(C)[C@H]4C[C@@]13C(CO[C@H]2OCC)=C[C@@H]4O

InChI Identifier

InChI=1S/C17H26O3/c1-4-19-15-11-5-6-14-16(2,3)12-8-17(11,14)10(9-20-15)7-13(12)18/h7,11-15,18H,4-6,8-9H2,1-3H3/t11-,12-,13-,14-,15+,17+/m0/s1

InChI Key

SLVDGVUNSKXCOQ-PTCFPADLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	211123070025@zjut.edu.cn	Zhejiang University of Technology	Lu Guo	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	211123070025@zjut.edu.cn	Zhejiang University of Technology	Lu Guo	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	211123070025@zjut.edu.cn	Zhejiang University of Technology	Lu Guo	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	211123070025@zjut.edu.cn	Zhejiang University of Technology	Lu Guo	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	211123070025@zjut.edu.cn	Zhejiang University of Technology	Lu Guo	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	211123070025@zjut.edu.cn	Zhejiang University of Technology	Lu Guo	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	211123070025@zjut.edu.cn	Zhejiang University of Technology	Lu Guo	2025-11-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ainsliaea Ainsliaea pertyoides		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

Not Available

References

General References

Showing NP-Card for Ainsliaene D (NP0351803)

MOL for NP0351803 (Ainsliaene D)

3D MOL for NP0351803 (Ainsliaene D)

3D SDF for NP0351803 (Ainsliaene D)

3D-SDF for NP0351803 (Ainsliaene D)

PDB for NP0351803 (Ainsliaene D)

3D PDB for NP0351803 (Ainsliaene D)

SMILES for NP0351803 (Ainsliaene D)

INCHI for NP0351803 (Ainsliaene D)

Structure for NP0351803 (Ainsliaene D)

3D Structure for NP0351803 (Ainsliaene D)