precursor

Showing entry for Rishitin

Identification

PhytoHub ID
PHUB000144
Name
Rishitin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
222.328
Monoisotopic Mass
222.161979948
Chemical Formula
C14H22O2
IUPAC Name
(1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
InChI Key
XSCYYIVXGBKTOC-GZZJDILISA-N
InChI Identifier
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
SMILES
[H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H]
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.51e+00 g/l
LogS (ALOGPS)
-2.17
LogP (ALOGPS)
1.91
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
65.6647
Polarizability
25.801242608366596
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.1825271361161964
pKa (strongest acidic)
13.693797446447238
Number of Rings
2
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
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Alcohols and polyols
Direct Parent Name
1,2-diols
Alternative Parent Names
["Hydrocarbon derivatives", "Secondary alcohols"]
External Descriptor Annotations
["Sesquiterpenoids (C15)", "polyol"]
Substituent Names
["1,2-diol", "Aliphatic homopolycyclic compound", "Hydrocarbon derivative", "Secondary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP005494MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005495MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006403MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006978MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0490000000-079edf65de435376fd482016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-2940000000-6e84d4e81aa67b3a171e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9600000000-9c3bcb9bdaacfc98fd362016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-ab0cb1a2c366081a06fe2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-d252c7fbf47b759b234b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1940000000-f1f762331ebe3ef5478e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0790000000-3e75e0ea1698393df0352021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022i-1930000000-7ae56ae1386127c04ee52021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-6900000000-ec1a9799f7c72893c9372021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-277654a816c7fdb457aa2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-e52c0ff2fe94580d02f52021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1950000000-9fe5873473c94ecdf6ba2021-10-21View Spectrum

Food Sources

NameGroup
Damaged potatoVegetables, Tubers PublicationsShow
TomatoVegetables, Fruit vegetablesShow

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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