Identification

PhytoHub ID
PHUB000003
Name
Atractyligenin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
320.429
Monoisotopic Mass
320.198759382
Chemical Formula
C19H28O4
IUPAC Name
(1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
InChI Key
YRHWUYVCCPXYMB-JIMOHSCASA-N
InChI Identifier
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1
SMILES
[H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@@H](O)C[C@@]4(C)[C@]3([H])CC1)C(O)=O)[C@@H](O)C2=C
Structure

Calculated Properties

Solubility (ALOGPS)
7.44e-01 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
1.80
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.75999999999999
Refractivity
85.89359999999998
Polarizability
35.20791107898573
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.7380403608206755
pKa (strongest acidic)
4.586914603255659
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Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow
Robusta coffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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