precursor metabolite

Showing entry for Tomatidine

Identification

PhytoHub ID
PHUB000855
Name
Tomatidine
Synonyms
  • 5alpha-tomatidan-3beta-ol
CAS Number
Not Available
Average Mass
415.662
Monoisotopic Mass
415.345029693
Chemical Formula
C27H45NO2
IUPAC Name
tomatidine
InChI Key
XYNPYHXGMWJBLV-VXPJTDKGSA-N
InChI Identifier
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.89e-04 g/l
LogS (ALOGPS)
-6.34
LogP (ALOGPS)
4.72
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
41.49
Refractivity
121.09679999999999
Polarizability
51.864151212386176
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.541647886074307
pKa (strongest acidic)
18.2963963211217
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Steroid alkaloids

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
TomatineCherry tomatoVegetables, Fruit vegetables PublicationsShow
TomatineGreen tomatoVegetables, Fruit vegetables PublicationsShow
TomatineKetchupCondiments and seasonings PublicationsShow
TomatineTomatoVegetables, Fruit vegetables PublicationsShow
TomatineTomato juiceBeverages, Non-alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Tomatidine Tomatidine O-glucuronidehumanplasmaC33H53NO8591.377117671
Tomatine TomatidinemouseplasmaC27H45NO2415.345029693 Publications
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