precursor

Showing entry for Echinenone

Identification

PhytoHub ID
PHUB000357
Name
Echinenone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
550.871
Monoisotopic Mass
550.417466359
Chemical Formula
C40H54O
IUPAC Name
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
InChI Key
QXNWZXMBUKUYMD-QQGJMDNJSA-N
InChI Identifier
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.61e-04 g/l
LogS (ALOGPS)
-6.08
LogP (ALOGPS)
9.22
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
10
Polar Surface Area
17.07
Refractivity
192.3050000000001
Polarizability
71.92599472249839
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.751393805702507
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Tetraterpenoids
Direct Parent Name
Xanthophylls
Alternative Parent Names
["Cyclohexenones", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["C40 isoprenoids (tetraterpenes)", "carotenone"]
Substituent Names
["Aliphatic homomonocyclic compound", "Carbonyl group", "Cyclic ketone", "Cyclohexenone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Xanthophyll"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-0633490000-937250578f0c3c557f142017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0879400000-b551d4b7125d941c9c672017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvt-0469410000-bf5168f1d6c9b606466c2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-ae8e2e10fdea23f8cc7b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000090000-fe40a933088926f864832017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1446290000-dba6666def92a6acdf7a2017-06-28View Spectrum

Food Sources

NameGroup
AlgaeAquatic foods PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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