Identification

PhytoHub ID
PHUB000099
Name
Absinthin
Synonyms
  • Absynthin
CAS Number
Not Available
Average Mass
496.644
Monoisotopic Mass
496.282489008
Chemical Formula
C30H40O6
IUPAC Name
(+)-absinthin
InChI Key
PZHWYURJZAPXAN-ILOFNVQHSA-N
InChI Identifier
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
SMILES
[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C
Structure

Calculated Properties

Solubility (ALOGPS)
1.44e-02 g/l
LogS (ALOGPS)
-4.54
LogP (ALOGPS)
3.38
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
93.06
Refractivity
133.9821
Polarizability
55.26302827639109
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9139101124541504
pKa (strongest acidic)
14.41873708920738
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Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
AbsintheBeverages, Alcoholic PublicationsShow
VermouthBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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