Absinthin
precursor
Showing entry for Absinthin
Identification
- PhytoHub ID
- PHUB000099
- Name
- Absinthin
- Systematic Name
- Not Available
- Synonyms
- Absynthin
- CAS Number
- Not Available
- Average Mass
- 496.644
- Monoisotopic Mass
- 496.282489008
- Chemical Formula
- C30H40O6
- IUPAC Name
- (1R,8S,12S,15S,17S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione
- 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
Structure for Absinthin
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
- 54.681632626051346
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9139101124541504
- pKa (strongest acidic)
- 14.41873708920738
- Number of Rings
- 7
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesterterpenoids
- Direct Parent Name
- Sesterterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Gamma butyrolactones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Tertiary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Sesterterpenoid", "Tertiary alcohol", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (403.2267713,1.537966202);(405.2424213,5.441138184);(421.237336,1.983060818);(423.252986,4.424673775);(433.2737215,2.621691085);(435.2893715,1.609771657);(441.2635507,1.480435235);(451.2842861,2.155098166);(453.2999362,1.731032848);(461.2686361,13.2567826);(479.2792008,27.88785348);(481.2584653,1.261134124);(497.2897655,14.75095012) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (227.1430416,0.7821581265);(299.164171,1.088408862);(307.1692564,0.7975595658);(327.1954711,1.194633303);(371.2216859,0.8476137768);(377.2111212,0.8495135828);(379.2267713,1.190322241);(397.237336,1.119269501);(403.2267713,4.184454192);(405.2424213,7.33838827);(407.2580714,2.182973379);(409.2737215,4.557403123);(419.2216859,0.962222269);(421.237336,1.706785729);(423.252986,2.62160746);(425.2322506,1.497957988);(425.2686361,1.449975577);(431.2580714,2.942453717);(433.2737215,2.122252264);(435.2893715,2.490731583);(437.2322506,1.146654778);(439.2479006,1.81304786);(445.2948508,0.9043897264);(449.2686361,0.9515757424);(451.2842861,2.124672578);(453.2635507,0.8057302026);(453.2999362,1.868899457);(461.2686361,4.758215557);(469.2948508,1.470116947);(479.2792008,6.714499325);(497.2897655,2.611533516) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.00219107,0.9874576563);(153.0698767,1.770651641);(227.1430416,1.3409538);(251.1430416,3.163082679);(253.1586917,2.459615311);(281.1536063,1.130647406);(305.1536063,1.063043862);(307.1692564,1.026829269);(309.1849065,3.232758976);(311.2005565,1.122371292);(315.2318567,1.652586544);(323.164171,3.366748259);(327.1954711,0.9620290131);(331.2267713,1.583167307);(377.2111212,1.349290173);(403.2267713,3.254350854);(405.2424213,4.144666932);(407.2580714,3.38147194);(409.2737215,2.824922515);(419.2216859,1.067912084);(423.252986,2.07907811);(431.2580714,1.05390273);(433.2737215,1.295972168);(435.2893715,3.474114334);(437.2322506,1.170111);(439.2479006,1.190670706);(451.2842861,2.300358516);(461.2686361,1.554688931);(463.2479006,1.636434433);(479.2792008,1.172082956);(481.2584653,1.399249816) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (433.2748186,3.55951088);(439.2489978,1.915707368);(451.2853833,20.75644275);(459.2540832,2.052635105);(477.2646479,13.02379137);(495.2752125,41.17248809) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (407.2955541,2.914238516);(423.2540832,2.40008044);(425.2697332,4.233819158);(433.2748186,6.05924856);(437.2333477,2.287301974);(449.2697332,3.538576636);(451.2853833,19.45219269);(467.2802979,2.796563886);(477.2646479,17.64457269);(479.2439124,3.230127651);(495.2752125,16.21934251) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (53.03967374,1.595740718);(55.0189383,1.412225781);(97.02950298,3.231897495);(281.191089,2.210715887);(325.2173037,0.9389518473);(335.1652682,1.376796966);(339.1965683,1.128842264);(339.2329538,0.919128645);(377.2122184,1.299343938);(379.2278684,5.738847209);(381.2435185,1.033185163);(383.2227831,0.8758987929);(393.2435185,2.778843661);(395.2591686,9.257685267);(397.2748186,2.307921007);(403.2642539,3.649138427);(405.279904,7.276272721);(407.2591686,4.393853771);(407.2955541,5.799540867);(411.2540832,2.566412282);(421.2020476,1.156613377);(423.2540832,3.670350885);(425.2333477,1.716988804);(435.2176977,1.771471162);(437.2333477,1.4087779);(447.2540832,1.087390587);(449.2697332,1.133785296);(451.2853833,1.330336943);(453.2646479,0.9922641791);(477.2646479,1.651518189);(479.2439124,2.669378478) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Absinthe | Beverages, Alcoholic | Publications | Show | |
| Vermouth | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available