precursor

Showing entry for Stigmasterol

Identification

PhytoHub ID
PHUB000481
Name
Stigmasterol
Systematic Name
Not Available
Synonyms
  • Stigmasterin
CAS Number
Not Available
Average Mass
412.702
Monoisotopic Mass
412.370516166
Chemical Formula
C29H48O
IUPAC Name
(7S,9aR,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
InChI Key
HCXVJBMSMIARIN-IAARLTICSA-N
InChI Identifier
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24?,25?,26?,27?,28+,29-/m1/s1
SMILES
CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.73e-05 g/l
LogS (ALOGPS)
-7.18
LogP (ALOGPS)
6.95
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
130.88269999999997
Polarizability
53.262882728237074
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.397243770292629
pKa (strongest acidic)
18.20428950550382
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
AlfalfaHerbs and Spices PublicationsShow
AlmondNuts PublicationsShow
AppleFruit, Pomes PublicationsShow
ApricotFruit, Drupes PublicationsShow
AvocadoVegetables, Fruit vegetables PublicationsShow
BananaFruit, Tropical fruits PublicationsShow
BarleyCereals and cereal products PublicationsShow
BlackcurrantFruit, Berries PublicationsShow
Brazil nutNuts PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
Cashew nutNuts PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
CeleriacVegetables, Root vegetables PublicationsShow
ChocolateCocoa and cocoa products PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
Common beanPulses and beans PublicationsShow
Common beetrootVegetables, Root vegetables PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow
Common hazelnutNuts PublicationsShow
Common peaPulses and beans PublicationsShow
Common walnutNuts PublicationsShow
Common wheatCereals and cereal products PublicationsShow
CornCereals and cereal products PublicationsShow
DillHerbs and Spices PublicationsShow
European plumFruit, Drupes PublicationsShow
FlaxseedOilseed crops PublicationsShow
GrapeFruit, Berries PublicationsShow
KiwiFruit, Tropical fruits PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
OnionVegetables, Onion-family PublicationsShow
Orange juiceBeverages, Non-alcoholic PublicationsShow
ParsleyHerbs and Spices PublicationsShow
PeanutNuts PublicationsShow
Pecan nutNuts PublicationsShow
PepperHerbs and Spices PublicationsShow
Pine nutNuts PublicationsShow
PistachioNuts PublicationsShow
PoppyOilseed crops PublicationsShow
PotatoVegetables, Tubers PublicationsShow
RedcurrantFruit, Berries PublicationsShow
Roasted coffeeCoffee and coffee products PublicationsShow
Soy beanSoy and soy products PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow
SunflowerOilseed crops PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow
TomatoVegetables, Fruit 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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