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
Green robusta coffeeCoffee and coffee products PublicationsShow
Roasted coffeeCoffee and coffee products PublicationsShow
Robusta coffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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