precursor

Showing entry for 24-Methylcholesterol ferulate

Identification

PhytoHub ID
PHUB000520
Name
24-Methylcholesterol ferulate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
576.862
Monoisotopic Mass
576.417860283
Chemical Formula
C38H56O4
IUPAC Name
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI Key
SWIWTAJTJOYCTB-GZTJUZNOSA-N
InChI Identifier
InChI=1S/C38H56O4/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/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+
SMILES
COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=CC=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
7.41e-06 g/l
LogS (ALOGPS)
-7.89
LogP (ALOGPS)
7.93
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
55.760000000000005
Refractivity
173.1769
Polarizability
70.809034795629
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.888809985284878
pKa (strongest acidic)
9.867762478436973
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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

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