Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 21:33:10 UTC |
---|
Update Date | 2022-03-07 02:54:55 UTC |
---|
HMDB ID | HMDB0036415 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Anabsinthin |
---|
Description | Anabsinthin, also known as p-sec-amyl phenol, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on Anabsinthin. |
---|
Structure | [H][C@]12C[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H] InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,19-,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 |
---|
Synonyms | Value | Source |
---|
4-(1-Methylbutyl)-phenol | HMDB | 4-(1-Methylbutyl)phenol | HMDB | 4-Sec-amylphenol | HMDB | 4-Sec-pentyl-phenol | HMDB | p-(1-Methylbutyl)-phenol | HMDB | p-(1-METHYLBUTYL)phenol | HMDB | p-(Sec-pentyl)-phenol | HMDB | p-Sec-amyl phenol | HMDB | p-Sec-amyl-phenol | HMDB | p-Sec-amylphenol | HMDB | Phenol, p-sec-amyl- (6ci) | HMDB |
|
---|
Chemical Formula | C30H40O6 |
---|
Average Molecular Weight | 496.635 |
---|
Monoisotopic Molecular Weight | 496.282489012 |
---|
IUPAC Name | (2R,5S,8S,9S,12S,13R,14S,15S,17R,19R,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione |
---|
Traditional Name | (2R,5S,8S,9S,12S,13R,14S,15S,17R,19R,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione |
---|
CAS Registry Number | 6903-12-4 |
---|
SMILES | [H][C@]12C[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H] |
---|
InChI Identifier | InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,19-,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 |
---|
InChI Key | XDKZYFZYOVAAKJ-UUXZNYCFSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesterterpenoids |
---|
Direct Parent | Sesterterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Sesterterpenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 267 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|