precursor

Showing entry for 24-Methylcholestanol ferulate

Identification

PhytoHub ID
PHUB000519
Name
24-Methylcholestanol ferulate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
578.878
Monoisotopic Mass
578.433510348
Chemical Formula
C38H58O4
IUPAC Name
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI Key
NLHPCZDTMWKEFC-GZTJUZNOSA-N
InChI Identifier
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+
SMILES
COC1=CC(\C=C\C(=O)OC2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)C5(C)CCC34)C2)=CC=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
5.10e-06 g/l
LogS (ALOGPS)
-8.05
LogP (ALOGPS)
7.77
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
55.760000000000005
Refractivity
172.3269
Polarizability
72.05163641873214
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.888802912333213
pKa (strongest acidic)
9.867764383831734
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Back