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Showing NP-Card for seiricardine B epoxide (NP0351850)

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Record Information
Version2.0
Created at2025-11-11 10:49:55 UTC
Updated at2025-11-11 12:00:49 UTC
NP-MRD IDNP0351850
Natural Product DOIhttps://doi.org/10.57994/4920
Secondary Accession NumbersNone
Natural Product Identification
Common Nameseiricardine B epoxide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351850 (seiricardine B epoxide)


  Mrv2104 05182304022D          

 19 21  0  0  1  0            999 V2000
    0.5549   -1.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9584   -1.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9064   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3522    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  3 12  1  1  0  0  0
  3 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
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3D MOL for NP0351850 (seiricardine B epoxide)

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3D SDF for NP0351850 (seiricardine B epoxide)

  Mrv2104 05182304022D          

 19 21  0  0  1  0            999 V2000
    0.5549   -1.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9584   -1.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9064   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3522    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  3 12  1  1  0  0  0
  3 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@]2(C)[C@H](C)[C@](C)(O)CC[C@@]12[H])[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-10-13(2)7-5-12(15(4)9-17-15)11(13)6-8-14(10,3)16/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,13+,14+,15+/m0/s1

> <INCHI_KEY>
PVBODFJWJRGTJT-PKCACUDHSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

$$$$

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3D-SDF for NP0351850 (seiricardine B epoxide)
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PDB for NP0351850 (seiricardine B epoxide)
HEADER    PROTEIN                                 18-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-23         0                                  
HETATM    1  H   UNK     0       1.036  -3.604   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -1.789  -2.790   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.692  -5.227   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.269  -3.799   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.616  -4.736   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.391   0.914   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.381  -0.800   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   19                                             
CONECT    3    2    4   12   13                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8   10                                                       
CONECT   10    9    8                                                       
CONECT   11    8                                                            
CONECT   12    3                                                            
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0351850 (seiricardine B epoxide)
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SMILES for NP0351850 (seiricardine B epoxide)
[H][C@@]1(CC[C@]2(C)[C@H](C)[C@](C)(O)CC[C@@]12[H])[C@@]1(C)CO1
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INCHI for NP0351850 (seiricardine B epoxide)
InChI=1S/C15H26O2/c1-10-13(2)7-5-12(15(4)9-17-15)11(13)6-8-14(10,3)16/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,13+,14+,15+/m0/s1
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SynonymsNot Available
Chemical FormulaC15H26O2
Average Mass238.3710 Da
Monoisotopic Mass238.19328 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC[C@]2(C)[C@H](C)[C@](C)(O)CC[C@@]12[H])[C@@]1(C)CO1
InChI Identifier
InChI=1S/C15H26O2/c1-10-13(2)7-5-12(15(4)9-17-15)11(13)6-8-14(10,3)16/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,13+,14+,15+/m0/s1
InChI KeyPVBODFJWJRGTJT-PKCACUDHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
DQFCOSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References