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Showing NP-Card for isocarotone B (NP0351969)

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Record Information
Version2.0
Created at2025-12-05 13:24:33 UTC
Updated at2025-12-06 01:00:35 UTC
NP-MRD IDNP0351969
Natural Product DOIhttps://doi.org/10.57994/5042
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisocarotone B
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351969 (isocarotone B)


  Mrv2104 01032310432D          

 18 19  0  0  1  0            999 V2000
   -0.2228   -1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8590   -2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.5309    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 18  2  0  0  0  0
M  END
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3D MOL for NP0351969 (isocarotone B)

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3D SDF for NP0351969 (isocarotone B)

  Mrv2104 01032310432D          

 18 19  0  0  1  0            999 V2000
   -0.2228   -1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8590   -2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.5309    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC=C(C)CC[C@]1(C)C[C@@H](O)C(C)(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-10-5-6-11-13(17)14(2,3)12(16)9-15(11,4)8-7-10/h5,11-12,16H,6-9H2,1-4H3/t11-,12-,15-/m1/s1

> <INCHI_KEY>
ZUQHJPULDMSKET-LALPHHSUSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

$$$$

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3D-SDF for NP0351969 (isocarotone B)
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PDB for NP0351969 (isocarotone B)
HEADER    PROTEIN                                 03-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JAN-23         0                                  
HETATM    1  O   UNK     0      -0.416  -3.629   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.918  -2.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.918  -1.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.599  -1.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.391   0.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.251  -0.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.585  -1.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.789  -0.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.291  -0.702   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.959  -2.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.499  -2.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.291  -3.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.789  -3.819   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       4.973  -1.987   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       3.585  -2.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.470  -4.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.251  -3.629   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.251   0.991   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   18                                                  
CONECT    7    6    8   14   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   15                                                       
CONECT   14    7                                                            
CONECT   15    7   13   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    2                                                       
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0351969 (isocarotone B)
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SMILES for NP0351969 (isocarotone B)
[H][C@]12CC=C(C)CC[C@]1(C)C[C@@H](O)C(C)(C)C2=O
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INCHI for NP0351969 (isocarotone B)
InChI=1S/C15H24O2/c1-10-5-6-11-13(17)14(2,3)12(16)9-15(11,4)8-7-10/h5,11-12,16H,6-9H2,1-4H3/t11-,12-,15-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12CC=C(C)CC[C@]1(C)C[C@@H](O)C(C)(C)C2=O
InChI Identifier
InChI=1S/C15H24O2/c1-10-5-6-11-13(17)14(2,3)12(16)9-15(11,4)8-7-10/h5,11-12,16H,6-9H2,1-4H3/t11-,12-,15-/m1/s1
InChI KeyZUQHJPULDMSKET-LALPHHSUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)nyji@yic.ac.cnYantai Institute of Coastal Zone Research, Chinese Academy of SciencesNai-Yun Ji2025-12-05View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Trichoderma
      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