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
Not Available
InChI Key
PZHWYURJZAPXAN-JJLFJVKSSA-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
C[C@H]1C2CC[C@](C)(O)C3C4[C@H]5C=C(C)[C@@]6(C7OC(=O)[C@@H](C)C7CC[C@](C)(O)C56)C4C(C)=C3C2OC1=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
93.06
Refractivity
133.9821
Polarizability
54.681632626051346
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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