Beta-Eleostearic acid
PubChem CID: 5282820
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| Compound Synonyms | beta-eleostearic acid, 544-73-0, (9E,11E,13E)-9,11,13-Octadecatrienoic acid, 9,11,13-Octadecatrienoic acid, Eleostearic acid, (9E,11E,13E)-octadeca-9,11,13-trienoic acid, 9(E),11(E),13(E)-OCTADECATRIENOIC ACID, UNII-LA17B88161, beta-eleostearinic acid, 9,11,13-Octadecatrienoic acid, (E,E,E)-, 9E,11E,13E-octadecatrienoic acid, EINECS 208-877-3, 9t,11t,13t-CLnA, LA17B88161, NSC-281244, t9,t11,t13-CLnA, 9t,11t,13t-CLN, t9,t11,t13-CLN, 9t,11t,13t-linolenic acid, t9,t11,t13-linolenic acid, (E,E,E)-9,11,13-octadecatrienoic acid, .PSI.-ELEOSTEARIC ACID, AI3-22368, all-trans-octadeca-9,11,13-trienoic acid, C18:3n-5,7,9, .BETA.-ELEOSTEARIC ACID, CHEBI:38384, 9-trans,11-trans,13-trans-octadecatrienoic acid, DTXSID901016803, Octadeca-9t,11t,13t-triensaeure, C18:3, n-5,7,9 all-trans, trans-9, trans-11, trans-13-octadecatrienoic acid, octadeca-9t,11t,13t-trienoic acid, NSC 281244, 9t,11t,13t-conjugated linolenic acid, t9,t11,t13-conjugated linolenic acid, ELAEOSTERARIC ACID, (E,E,E)-octadeca-9,11,13-trienoic acid, 13296-76-9, 9trans,11trans,13trans-octadecatrienoic acid, 9,11,13-Octadecatrienoic acid, (9E,11E,13E)-, octadeca-9,11,13-trienoic acid, EINECS 236-317-8, NSC 407903, Elaeostearic acid, crude, 9(E),11(E),13(Z)-OCTADECATRIENOIC ACID, n-9-octadecatrienoic acid, PSI-ELEOSTEARIC ACID, SCHEMBL38280, CHEBI:38382, DTXCID80910976, CUXYLFPMQMFGPL-SUTYWZMXSA-N, LMFA01030148, NSC281244, AKOS040755242, PD061183, VESPULA PENSYLVANICA B708568K064, C18:3 n-5,7,9, NS00080307, trans,trans,trans-octadeca-9,11,13-trienoic acid, Q2823242 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E,11E,13E)-octadeca-9,11,13-trienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUXYLFPMQMFGPL-SUTYWZMXSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.411 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.846 |
| Compound Name | Beta-Eleostearic acid |
| 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 |
| 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/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+ |
| Smiles | CCCC/C=C/C=C/C=C/CCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all