precursor

Showing entry for Lettucenin A

Identification

PhytoHub ID
PHUB002322
Name
Lettucenin A
Systematic Name
6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]uran-3-carbaldehyde
Synonyms
  • 2,7,8,9-Tetrahydro-6-methyl-9-methylene-2-oxoazuleno[4,5-b]furan-3-carbaldehyde
  • 6-methyl-9-methylene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehyde
CAS Number
97915-46-3
Average Mass
240.258
Monoisotopic Mass
240.078644246
Chemical Formula
C15H12O3
IUPAC Name
6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde
InChI Key
PATCUDSVUMFCMB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3
SMILES
CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.99e-01 g/l
LogS (ALOGPS)
-2.91
LogP (ALOGPS)
2.60
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
43.370000000000005
Refractivity
70.71839999999999
Polarizability
25.478300149308154
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.202021137866186
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cycloheptafurans
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Cycloheptafurans
Alternative Parent Names
["Aryl-aldehydes", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aldehyde", "Aromatic heteropolycyclic compound", "Aryl-aldehyde", "Cycloheptafuran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-1a929286d10e341e8c7a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0690000000-5b95d271fceefa1219bf2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-3900000000-69e2312015f2721c9a7a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-27996a84f77db75179262016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-c96e565799c498b125642016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-387fe0ef6f6c911c35962016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-68ba9ba0c5a355ceefe42021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p9-0090000000-55248e35dfc1da0377412021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-0950000000-6ed4031fd727a817dba72021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-250f7f03bbf18e8fd5e62021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-55f8da2cb86438a6ef5b2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-1920000000-67126ca0cc7382fbb3702021-09-25View Spectrum

Food Sources

NameGroup
LettuceVegetables, Leaf vegetables 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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