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Showing NP-Card for seiricardine C (NP0352037)

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Record Information
Version2.0
Created at2025-12-17 19:31:36 UTC
Updated at2025-12-17 20:00:56 UTC
NP-MRD IDNP0352037
Natural Product DOIhttps://doi.org/10.57994/5110
Secondary Accession NumbersNone
Natural Product Identification
Common Nameseiricardine C
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0352037 (seiricardine C)


  Mrv2104 01152316492D          

 20 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
   -1.1831   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -2.4049    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
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  1  0  0  0
  3 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
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3D MOL for NP0352037 (seiricardine C)

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3D SDF for NP0352037 (seiricardine C)

  Mrv2104 01152316492D          

 20 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
   -1.1831   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -2.4049    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
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  1  0  0  0
  3 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352037

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c1-10-13(2)7-5-12(15(4,18)9-16)11(13)6-8-14(10,3)17/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,13+,14+,15-/m0/s1

> <INCHI_KEY>
TZULYFVMHYYRJH-VMCMIOBHSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.386

> <EXACT_MASS>
256.203844762

$$$$

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3D-SDF for NP0352037 (seiricardine C)
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PDB for NP0352037 (seiricardine C)
HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-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  O   UNK     0      -2.208  -3.537   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.220  -5.478   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.726  -5.798   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.721  -4.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.391   0.914   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.381  -0.800   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   20                                             
CONECT    3    2    4   13   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    3                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0352037 (seiricardine C)
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SMILES for NP0352037 (seiricardine C)
[H][C@@]1(CC[C@]2(C)[C@H](C)[C@](C)(O)CC[C@@]12[H])[C@@](C)(O)CO
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INCHI for NP0352037 (seiricardine C)
InChI=1S/C15H28O3/c1-10-13(2)7-5-12(15(4,18)9-16)11(13)6-8-14(10,3)17/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,13+,14+,15-/m0/s1
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SynonymsNot Available
Chemical FormulaC15H28O3
Average Mass256.3860 Da
Monoisotopic Mass256.20384 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@@](C)(O)CO
InChI Identifier
InChI=1S/C15H28O3/c1-10-13(2)7-5-12(15(4,18)9-16)11(13)6-8-14(10,3)17/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,13+,14+,15-/m0/s1
InChI KeyTZULYFVMHYYRJH-VMCMIOBHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)[email protected]The United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)[email protected]The United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)[email protected]The United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)[email protected]The United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)[email protected]The United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
HMQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)[email protected]The United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Seiridium
      Not 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