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Showing NP-Card for Tumoic Acid (NP0354138)

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Record Information
Version2.0
Created at2026-06-18 03:17:29 UTC
Updated at2026-06-19 01:00:39 UTC
NP-MRD IDNP0354138
Natural Product DOIhttps://doi.org/10.57994/8707
Secondary Accession NumbersNone
Natural Product Identification
Common NameTumoic Acid
Description Tumoic Acid was first documented in 2025 (PMID: 41245599).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0354138 (Tumoic Acid)


  Mrv2104 01072302232D          

 14 13  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
  2 14  2  0  0  0  0
M  END
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3D MOL for NP0354138 (Tumoic Acid)

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3D SDF for NP0354138 (Tumoic Acid)

  Mrv2104 01072302232D          

 14 13  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
  2 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0354138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@@H](C)C(=C)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-4-5-7-10(2)11(3)8-6-9-12(13)14/h10H,3-9H2,1-2H3,(H,13,14)/t10-/m1/s1

> <INCHI_KEY>
HKWMKWAVNWTZTQ-SNVBAGLBSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

$$$$

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3D-SDF for NP0354138 (Tumoic Acid)
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PDB for NP0354138 (Tumoic Acid)
HEADER    PROTEIN                                 07-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-23         0                                  
HETATM    1  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    6                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0354138 (Tumoic Acid)
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SMILES for NP0354138 (Tumoic Acid)
CCCC[C@@H](C)C(=C)CCCC(O)=O
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INCHI for NP0354138 (Tumoic Acid)
InChI=1S/C12H22O2/c1-4-5-7-10(2)11(3)8-6-9-12(13)14/h10H,3-9H2,1-2H3,(H,13,14)/t10-/m1/s1
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SynonymsNot Available
Chemical FormulaC12H22O2
Average Mass198.3060 Da
Monoisotopic Mass198.16198 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCC[C@@H](C)C(=C)CCCC(O)=O
InChI Identifier
InChI=1S/C12H22O2/c1-4-5-7-10(2)11(3)8-6-9-12(13)14/h10H,3-9H2,1-2H3,(H,13,14)/t10-/m1/s1
InChI KeyHKWMKWAVNWTZTQ-SNVBAGLBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]University of Florida/Smithsonian Marine InstituteEmma Ellis/Sarath Gunasekera2026-06-18View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]University of Florida/Smithsonian Marine InstituteEmma Ellis/Sarath Gunasekera2026-06-18View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]University of Florida/Smithsonian Marine InstituteEmma Ellis/Sarath Gunasekera2026-06-18View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]University of Florida/Smithsonian Marine InstituteEmma Ellis/Sarath Gunasekera2026-06-18View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)[email protected]University of Florida/Smithsonian Marine InstituteEmma Ellis/Sarath Gunasekera2026-06-18View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Leptolyngbya sp. sp
      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
  1. DOI: 10.1007/s00044-025-03494-2
  2. PMID: 41245599