Neranic acid
PubChem CID: 5312583
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| Compound Synonyms | Nerolic acid, 4613-38-1, (Z)-3,7-Dimethylocta-2,6-dienoic acid, Neranic acid, cis-Geranic acid, (2Z)-3,7-dimethylocta-2,6-dienoic acid, Geranium acid, Neryl acid, Geranic acid B, (Z)-Geranic acid, Geranic acid, (Z)-, Geranic acid, (2Z)-, FEMA No. 4121, Z-, 6K8MFD7K03, 2,6-Octadienoic acid, 3,7-dimethyl-, (Z)-, 2,6-Octadienoic acid, 3,7-dimethyl-, (2Z)-, Neric acid, DTXSID90109995, 3,7-dimethyl-2Z,6-octadienoic acid, 3,7-dimethyl-2Z,6E-octadienoic acid, Decaprenoic acid, (2Z)-3,7-DIMETHYL-2,6-OCTADIENOIC ACID, geraniumsaure, UNII-6K8MFD7K03, (Z)-3,7-Dimethyl-2,6-Octadienoic Acid, SCHEMBL310619, DTXCID7065251, CHEBI:195801, LMFA01030440, AKOS016004982, CS-0217418, NS00114069, EN300-7429959, Q18391807, 839-971-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids, Branched fatty acids, Unsaturated fatty acids |
| Deep Smiles | CC=CCC/C=CC=O)O)))/C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Cis-geranic acid, also known as cis-geranate, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, cis-geranic acid is considered to be a fatty acid lipid molecule. Cis-geranic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cis-geranic acid can be found in ginger, which makes cis-geranic acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-3,7-dimethylocta-2,6-dienoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHYZQXUYZJNEHD-CLFYSBASSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Neric acid, Z,E-3,7-di-methyl-2,6-octadienoic acid, cis-geranic acid |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC(=O)O, CC=C(C)C |
| Compound Name | Neranic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5657632 |
| Inchi | InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7- |
| Smiles | CC(=CCC/C(=C\C(=O)O)/C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all