Lactobacillic acid
PubChem CID: 656761
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| Compound Synonyms | LACTOBACILLIC ACID, 19625-10-6, (11R,12S)-lactobacillic acid, 10-[(1R,2S)-2-hexylcyclopropyl]decanoic acid, Lactobacillic acid [MI], Lactobacillic acid, (+)-, 11R,12S-Methylene-octadecanoic acid, Phytomonsaeure, Lactobacillsaeure, UNII-SVS08S87RL, SVS08S87RL, C19:0 cyclov8c, cis-11,12-Methyleneoctadecanoic acid, Cyclopropanedecanoic acid, 2-hexyl-, (1R,2S)-, Cyclopropanedecanoic acid, 2-hexyl-, (1R-cis)-, CHEBI:34811, acide-methylene-11R,12S-octadecanoique, (R,S)-11,12-methyleneoctadecanoic acid, (1R,2S)-2-hexylcyclopropanedecanoic acid, 11,12-Mt 18:0, (1R,2S)-1-(9'-carboxynon-1'-yl)-2-hexylcyclopropane, 10-((1R,2S)-2-hexylcyclopropyl)decanoic acid, 11,12-Methylenoctadecansaeure, acide methylene-11,12-octadecanoique, (11R,12S)-Lactobacillate, 11,12-Methyleneoctadecanoate, SCHEMBL525000, 11R,12S-Methylene-octadecanoate, LMFA01140001, phytomonic acid, (cis-(1R))-isomer, (1R,2S)-2-Hexylcyclopropanedecanoate, (R,S)-11,12-Methyleneoctadecanoate, HY-W724779, Q2823275 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 10-[(1R,2S)-2-hexylcyclopropyl]decanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C19H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJKRDVKGCQRKBI-ZWKOTPCHSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -5.803 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.64 |
| Compound Name | Lactobacillic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.740868999999999 |
| Inchi | InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1 |
| Smiles | CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Flavum (Plant) Rel Props:Source_db:cmaup_ingredients