MiMeDB: Showing metabocard for alpha-Calacorene (MMDBc0047758)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:17 UTC

Update Date

2022-09-01 01:48:00 UTC

Metabolite ID

MMDBc0047758

Metabolite Identification

Common Name

alpha-Calacorene

Description

alpha-Calacorene, also known as α-calacorene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Calacorene is possibly neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309272007342D          

 15 16  0  0  0  0            999 V2000
 9998.914110001.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.198710001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629510001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9141 9998.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.771210000.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913810000.5944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.199310000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1993 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9138 9998.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6283 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.628310000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.340810000.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3408 9998.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0553 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055310000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 12  1  0  0  0  0
 15  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  1  1  1  0  0  0
 12 11  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047758

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)[C@@H]1CC=C(C)C2=CC=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
CUUMXRBKJIDIAY-ZDUSSCGKSA-N

> <FORMULA>
C15H20

> <MOLECULAR_WEIGHT>
200.325

> <EXACT_MASS>
200.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.295357928882485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.977701217333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6408669.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3048670.101   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9758670.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.6408663.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.9738667.785   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8664.6398667.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.3058667.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.3058665.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.6398664.696   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.9738665.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.9738667.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.3038667.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.3038664.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.6378665.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6378667.006   0.000  0.00  0.00           C+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    9                                                            
CONECT    5   15                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    4                                                  
CONECT   10    9   11   13                                                  
CONECT   11    6   10   12                                                  
CONECT   12   15   11                                                       
CONECT   13   14   10                                                       
CONECT   14   13   15                                                       
CONECT   15   14   12    5                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

Synonyms

Value	Source
a-Calacorene	Generator
Α-calacorene	Generator
Cadina-1,3,5,9-tetraene	PhytoBank
(1S)-1,2-Dihydro-4,7-dimethyl-1-(1-methylethyl)naphthalene	PhytoBank
(+)-alpha-Calacorene	PhytoBank
(+)-α-Calacorene	PhytoBank

Molecular Formula

C₁₅H₂₀

Average Mass

200.325

Monoisotopic Mass

200.156500644

IUPAC Name

(1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene

Traditional Name

(4S)-4-isopropyl-1,6-dimethyl-3,4-dihydronaphthalene

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CC=C(C)C2=CC=C(C)C=C12

InChI Identifier

InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1

InChI Key

CUUMXRBKJIDIAY-ZDUSSCGKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Naphthalene
Benzenoid
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	5.47	ALOGPS
logP	4.98	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.68 m³·mol⁻¹	ChemAxon
Polarizability	25.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-5bc6be5e60c2ff470339	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0290000000-0b5458438286c1b9d65f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pba-4930000000-b7ff85d47c69feb7a97f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9800000000-4510cb697e8433723549	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-dcaae4c85eaab3ddf62c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-02869e31e94a36e7498b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o1-0900000000-b4482227b9acfca01209	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302243

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for alpha-Calacorene (MMDBc0047758)

MOL for #<Metabolite:0x00005634c27aee80>

3D MOL for #<Metabolite:0x00005634c27aee80>

3D SDF for #<Metabolite:0x00005634c27aee80>

3D-SDF for #<Metabolite:0x00005634c27aee80>

PDB for #<Metabolite:0x00005634c27aee80>

3D PDB for #<Metabolite:0x00005634c27aee80>

SMILES for #<Metabolite:0x00005634c27aee80>

INCHI for #<Metabolite:0x00005634c27aee80>

Structure for #<Metabolite:0x00005634c27aee80>

3D Structure for #<Metabolite:0x00005634c27aee80>