NP-MRD: Showing NP-Card for cembrene c (NP0196650)

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Record Information

Version

2.0

Created at

2022-09-04 14:46:33 UTC

Updated at

2022-09-04 14:46:33 UTC

NP-MRD ID

NP0196650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cembrene c

Description

Cembrene C belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. cembrene c is found in Sarcophyton trocheliophorum. Based on a literature review very few articles have been published on cembrene C.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -4.4646   -0.8931    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.1358    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    1.4686    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.0880    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.4314    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.7386   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.3553   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -2.6164   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -2.8391    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -1.8177    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -1.1469    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    0.0104    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.5766   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    0.7272    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.8616    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    2.2378    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    2.1299   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    2.5380   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    1.6167    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.9668   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471   -1.6147    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821   -0.4107    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -1.4158    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    2.2967    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    1.4900   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196    1.5874    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -2.1607    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -1.4701    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -1.4258   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -3.3326   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.9914   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -1.6888   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -3.6856    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -3.3390    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -1.0237    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -2.3887    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -1.6551   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.4541   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    0.8164   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -0.1631   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.0214    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    1.1089    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    1.7297    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    2.7712    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.6241   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    3.0154   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.2738   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    1.6544   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    0.8174    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    2.4593    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.5518   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.7510   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
 20 51  1  0
 20 52  1  0
 19 49  1  0
 19 50  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 16 45  1  0
 15 43  1  0
 15 44  1  0
 14 41  1  0
 14 42  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 11 37  1  0
 10 35  1  0
 10 36  1  0
  9 33  1  0
  9 34  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  6 29  1  0
  5 27  1  0
  5 28  1  0
M  END


  Mrv1652309042216462D          

 20 20  0  0  0  0            999 V2000
    1.5161    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.5088    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+

> <INCHI_KEY>
SHVZFTWRFOQOFU-GDVLXBNMSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75240561651402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,5E,9E)-1,5,9-trimethyl-12-(propan-2-ylidene)cyclotetradeca-1,5,9-triene

> <JCHEM_LOGP>
6.437649706666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
94.89139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E,5E,9E)-1,5,9-trimethyl-12-(propan-2-ylidene)cyclotetradeca-1,5,9-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.830   4.272   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.838   3.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.351   3.398   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334   1.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.846   1.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.855   0.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.351  -0.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.838  -0.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.359  -1.840   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.855  -3.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.342  -3.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.334  -2.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.887  -0.949   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.822  -2.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.814  -1.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.318  -0.094   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.310   1.070   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.203   0.779   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.814   2.525   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326   2.816   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    4                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
(1E,5E,9E)-1,5,9-Trimethyl-12-(propan-2-ylidene)cyclotetradeca-1,5,9-triene	ChEBI

Chemical Formula

C₂₀H₃₂

Average Mass

272.4760 Da

Monoisotopic Mass

272.25040 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1

InChI Identifier

InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+

InChI Key

SHVZFTWRFOQOFU-GDVLXBNMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcophyton trocheliophorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

macrocycle (CHEBI:82798 )
cycloalkatriene (CHEBI:82798 )
diterpene (CHEBI:82798 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771081

KEGG Compound ID

Not Available

BioCyc ID

CPD-16928

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14336535

PDB ID

Not Available

ChEBI ID

82798

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cembrene c (NP0196650)

MOL for NP0196650 (cembrene c)

3D MOL for NP0196650 (cembrene c)

3D SDF for NP0196650 (cembrene c)

3D-SDF for NP0196650 (cembrene c)

PDB for NP0196650 (cembrene c)

3D PDB for NP0196650 (cembrene c)

SMILES for NP0196650 (cembrene c)

INCHI for NP0196650 (cembrene c)

Structure for NP0196650 (cembrene c)

3D Structure for NP0196650 (cembrene c)