Calendic acid
PubChem CID: 5282818
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| Compound Synonyms | Calendic acid, 5204-87-5, alpha-calendic acid, Calendulic acid, (8E,10E,12Z)-octadeca-8,10,12-trienoic acid, 8E,10E,12Z-octadecatrienoic acid, (8E,10E,12Z)-octadecatrienoic acid, trans-8, trans-10, cis-12-octadecatrienoic acid, DK8G4N35L5, C18:3n-6,8,10, 8(E),10(E),12(Z)-Octadecatrienoic acid, trans,trans,cis-8,10,12-octadecatrienoic acid, Calendulicacid, a-calendic acid, UNII-DK8G4N35L5, SCHEMBL37277, SCHEMBL16618482, CHEBI:86148, DTXSID80897455, LMFA01030144, AKOS040755503, PD133763, HY-134544, (8E,10E,12Z)-8,10,12-Octadecatrienoic acid, Q2823246 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Description | Isolated from Calendula officinalis (pot marigold) seed oil Calendic acid (sometimes ?-Calendic acid) is an unsaturated fatty acid, named for the pot marigold (genus Calendula), from which it is obtained. It is chemically similar to the conjugated linoleic acids, laboratory work suggests it may have similar health benefits., Calendic acid is an omega-6 fatty acid. though not usually listed with this group. Calendic acid (8t,10t,12c-18:3) is synthesised in Calendula officinalis from linoleate (9c,12c-18:2) by an unusual ?12-oleate desaturase (a FAD 2 variant) that converts the cis-double bond in position 9 to a trans,trans-conjugated double bond system (8t,10t). An all-trans beta isomer has been described. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E,10E,12Z)-octadeca-8,10,12-trienoic acid |
| Prediction Hob | 1.0 |
| Class | Lineolic acids and derivatives |
| Xlogp | 6.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQGMPXYVZZCNDQ-KBPWROHVSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.681 |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Logd | 2.923 |
| Synonyms | Calendic acid, Calendulic acid, trans-8, trans-10, cis-12-octadecatrienoic acid, 8E,10E,12Z-Octadecatrienoic acid, alpha-Calendic acid, C18:3N-6,8,10, trans-8, trans-10, cis-12-Octadecatrienoic acid, 8E,10E,12Z-Octadecatrienoate, a-Calendate, a-Calendic acid, alpha-Calendate, Α-calendate, Α-calendic acid, Calendulate, trans-8, trans-10, cis-12-Octadecatrienoate, Calendate |
| Substituent Name | Octadecanoid, Long-chain fatty acid, Fatty acyl, Fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | Calendic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -4.872603199999999 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+ |
| Smiles | CCCCC/C=C\C=C\C=C\CCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all