Identification

PhytoHub ID
PHUB000001
Name
16-O-Methylcafestol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
330.468
Monoisotopic Mass
330.219494826
Chemical Formula
C21H30O3
IUPAC Name
[(1S,4S,12S,13R,16S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-17-yl]methanol
InChI Key
BDVVNPOGDNWUOI-VVHJISIGSA-N
InChI Identifier
InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m0/s1
SMILES
CO[C@]1(CO)C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3
Structure

Calculated Properties

Solubility (ALOGPS)
7.30e-03 g/l
LogS (ALOGPS)
-4.66
LogP (ALOGPS)
3.64
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
42.6
Refractivity
93.3013
Polarizability
0.0
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.729103849493244
pKa (strongest acidic)
14.358205957739795
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Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Roasted coffeeCoffee and coffee products PublicationsShow
Robusta coffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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