Identification

PhytoHub ID
PHUB000004
Name
Atractyligenin (2-O-beta-glucopyranosyl-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
480.598
Monoisotopic Mass
480.272318248
Chemical Formula
C26H40O8
IUPAC Name
(1R,4R,5R,7R,9R,10S,13R,15S)-7-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
InChI Key
YEAZCNLETNYACR-DRBRKHBCSA-N
InChI Identifier
InChI=1S/C26H40O8/c1-12-14-4-5-19-25(3)10-15(33-24-21(29)13(2)20(28)18(11-27)34-24)8-16(23(31)32)17(25)6-7-26(19,9-14)22(12)30/h13-22,24,27-30H,1,4-11H2,2-3H3,(H,31,32)/t13-,14+,15+,16+,17+,18+,19-,20-,21+,22-,24?,25+,26+/m0/s1
SMILES
[H][C@]12C[C@@]3(CC[C@]4([H])[C@@H](C[C@H](C[C@@]4(C)[C@]3([H])CC1)OC1O[C@H](CO)[C@@H](O)[C@H](C)[C@H]1O)C(O)=O)[C@@H](O)C2=C
Structure

Calculated Properties

Solubility (ALOGPS)
1.02e+00 g/l
LogS (ALOGPS)
-2.67
LogP (ALOGPS)
0.46
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
136.68
Refractivity
121.62619999999998
Polarizability
52.24735621184203
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.7378413365816455
pKa (strongest acidic)
4.331855044029375
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

Back