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Showing NP-Card for Levinoid C (NP0332795)

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Record Information
Version1.0
Created at2024-04-20 01:37:08 UTC
Updated at2024-04-20 02:29:37 UTC
NP-MRD IDNP0332795
Secondary Accession NumbersNone
Natural Product Identification
Common NameLevinoid C
Description Based on a literature review very few articles have been published on (4aR,8S,8aS)-4a-hydroxy-5-methyl-8-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-2-carboxylic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332795 (Levinoid C)


  Mrv2104 01022304132D          

 19 20  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  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
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
Download

3D MOL for NP0332795 (Levinoid C)

Download
3D SDF for NP0332795 (Levinoid C)

  Mrv2104 01022304132D          

 19 20  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  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
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332795

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h4,8-9,12-13,18H,5-7H2,1-3H3,(H,16,17)/t12-,13+,15+/m0/s1

> <INCHI_KEY>
NFLBVGKKTLLOJM-GZBFAFLISA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

$$$$

Download
3D-SDF for NP0332795 (Levinoid C)
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PDB for NP0332795 (Levinoid C)
HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5   12                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11    3   13   16                                             
CONECT   13   12                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0332795 (Levinoid C)
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SMILES for NP0332795 (Levinoid C)
[H][C@]12C=C(CC[C@@]1(O)C(C)=CC[C@H]2C(C)C)C(O)=O
Download
INCHI for NP0332795 (Levinoid C)
InChI=1S/C15H22O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h4,8-9,12-13,18H,5-7H2,1-3H3,(H,16,17)/t12-,13+,15+/m0/s1
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View in JSmol
Synonyms
ValueSource
(4AR,8S,8as)-4a-hydroxy-5-methyl-8-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-2-carboxylateGenerator
Chemical FormulaC15H22O3
Average Mass250.3380 Da
Monoisotopic Mass250.15689 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12C=C(CC[C@@]1(O)C(C)=CC[C@H]2C(C)C)C(O)=O
InChI Identifier
InChI=1S/C15H22O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h4,8-9,12-13,18H,5-7H2,1-3H3,(H,16,17)/t12-,13+,15+/m0/s1
InChI KeyNFLBVGKKTLLOJM-GZBFAFLISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)tangjianwei@ust.hkThe Hong Kong University of Science and Technology (HKUST)Tang Jianwei2024-04-20View Spectrum
1D NMR1H NMR Spectrum (1D, 799 MHz, CDCL3, experimental)tangjianwei@ust.hkThe Hong Kong University of Science and Technology (HKUST)Tang Jianwei2024-04-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CDCL3, experimental)tangjianwei@ust.hkThe Hong Kong University of Science and Technology (HKUST)Tang Jianwei2024-04-20View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)tangjianwei@ust.hkThe Hong Kong University of Science and Technology (HKUST)Tang Jianwei2024-04-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)tangjianwei@ust.hkThe Hong Kong University of Science and Technology (HKUST)Tang Jianwei2024-04-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 799.358605495, CDCl3, simulated)tangjianwei@ust.hkThe Hong Kong University of Science and Technology (HKUST)Tang Jianwei2024-04-20View Spectrum
Species
Species of Origin
Species NameSourceReference
levis MCCC1A01616
      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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171037993  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Liu W, Tian X, Huang X, Malit JJL, Wu C, Guo Z, Tang JW, Qian PY: Discovery of P450-Modified Sesquiterpenoids Levinoids A-D through Global Genome Mining. J Nat Prod. 2024 Feb 20. doi: 10.1021/acs.jnatprod.3c01136. [PubMed:38377956  ]