Absinthin
precursor
Showing entry for Absinthin
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
Taxonomy
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Absinthe | Beverages, Alcoholic | Publications | Show | |
| Vermouth | Beverages, Alcoholic | Publications | Show |
Metabolism
No metabolism information available
Absinthin