MiMeDB: Showing metabocard for (+)-sativene (MMDBc0054704)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-06 16:05:32 UTC

Update Date

2022-08-12 20:09:03 UTC

Metabolite ID

MMDBc0054704

Metabolite Identification

Common Name

(+)-sativene

Description

sativene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. sativene is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652303192001393D          

 15 17  0  0  0  0            999 V2000
    3.4295    0.3703   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -0.3668    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.0466    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.6936   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    2.3588   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.7990   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.6441    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.8733   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.5957    0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5058    0.1444    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.6593   -0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3594    1.0821    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7459    0.4258   -1.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4712    0.6307   -0.5703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5763   -0.5065   -0.6548 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
 15  4  1  6  0  0  0
  5  6  1  0  0  0  0
 12  5  1  6  0  0  0
 13  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
 11  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 14 11  1  1  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054704

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]([C@@H]13)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1

> <INCHI_KEY>
VOBBUADSYROGAT-FQKPHLNHSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.735300305818726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3R,6R,8R)-6-methyl-7-methylidene-3-(propan-2-yl)tricyclo[4.4.0.0^{2,8}]decane

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.1460638329999995

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,6R,8R)-3-isopropyl-6-methyl-7-methylidenetricyclo[4.4.0.0^{2,8}]decane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0       3.430   0.370  -0.585  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.611  -0.367   1.606  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.281  -0.047   1.713  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.967  -0.694  -1.161  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.949   2.359  -0.020  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.366   1.799  -1.389  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.326  -1.644   0.340  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.942  -1.873  -0.494  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.552  -0.596   0.133  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.506   0.144   0.674  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.155  -0.659  -0.422  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.359   1.082   0.611  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.746   0.426  -1.495  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.471   0.631  -0.570  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.576  -0.506  -0.655  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   15                                                            
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3   12   15                                                  
CONECT   11    7    9   14                                                  
CONECT   12    5   10   14                                                  
CONECT   13    6   14   15                                                  
CONECT   14   11   12   13                                                  
CONECT   15    4    8   10   13                                             
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

Synonyms

Value	Source
(+)-Sativene	ChEBI
(1R,3AS,4R,7R,7ar)-7-isopropyl-4-methyl-8-methyleneoctahydro-1H-1,4-methanoindene	ChEBI

Molecular Formula

C₁₅H₂₄

Average Mass

204.357

Monoisotopic Mass

204.187800773

IUPAC Name

(1S,2R,3R,6R,8R)-6-methyl-7-methylidene-3-(propan-2-yl)tricyclo[4.4.0.0^{2,8}]decane

Traditional Name

(1S,2R,3R,6R,8R)-3-isopropyl-6-methyl-7-methylidenetricyclo[4.4.0.0^{2,8}]decane

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]([C@@H]13)C2=C

InChI Identifier

InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1

InChI Key

VOBBUADSYROGAT-FQKPHLNHSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for (+)-sativene (MMDBc0054704)

MOL for #<Metabolite:0x00007fb8099701f8>

3D MOL for #<Metabolite:0x00007fb8099701f8>

3D SDF for #<Metabolite:0x00007fb8099701f8>

3D-SDF for #<Metabolite:0x00007fb8099701f8>

PDB for #<Metabolite:0x00007fb8099701f8>

3D PDB for #<Metabolite:0x00007fb8099701f8>

SMILES for #<Metabolite:0x00007fb8099701f8>

INCHI for #<Metabolite:0x00007fb8099701f8>

Structure for #<Metabolite:0x00007fb8099701f8>

3D Structure for #<Metabolite:0x00007fb8099701f8>