ContaminantDB: trans-Geranylgeranylbixin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:27:34 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028438

Identification

Common Name

trans-Geranylgeranylbixin

Class

Small Molecule

Description

trans-Geranylgeranylbixin is a constituent of Bixa orellana (annatto) seeds

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid	Generator

Chemical Formula

C₄₅H₆₂O₄

Average Molecular Mass

666.971 g/mol

Monoisotopic Mass

666.465 g/mol

CAS Registry Number

247030-35-9

IUPAC Name

1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

Traditional Name

1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

SMILES

COC(=O)\C=C/C(/C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(\C)/C=C\C(=O)OC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34-

InChI Key

DFRROFUPJNRAIP-UGJJRUAASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty alcohol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	9.15	ALOGPS
logP	12.25	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	224.35 m³·mol⁻¹	ChemAxon
Polarizability	83.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4596257000-bb871fc5453d81e3fcd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00rj-0055019000-c8d63e98377241f5f583	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0495111000-79094de4db709cff8495	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-1293110000-7b5f8151e6debb643dd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0038009000-e34c65e19f3ba990da38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01td-0019001000-1811a49bbf3a3e3e4281	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08i1-1049000000-00648e11aec0e59e3483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0016029000-1d7fb20e7b88a8ffffd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009x-3029033000-fb9412a0e6f04f94962d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0019000000-ff864adb28e7740a16d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00s2-0022097000-10aa7b8dfacbd7de4418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-1020194000-170fb2b43655ebaead7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ar-5950020000-0d1ba45471bb68c19418	Spectrum