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elaidic acid - Substance Summary (SID 4850)

stereoisomer of oleic acid; RN given refers to parent cpd (E)-isomer; structure


Drug and Chemical Information: (Total:1)         

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Data Source:   
Depositor: KEGG
External ID: C01712

Depositor-Supplied Synonyms: (Total: 14)
Display: Next 4 | All | Sort:
Elaidic acid
trans-Oleic acid
Elaidinsaure
acide elaidique
(E)-Oleic acid
trans-9-Octadecenoic acid
trans-Elaidic acid
9-Octadecenoic acid, (E)-
(9E)-Octadecenoic acid
9-trans-Octadecenoic acid


Properties Computed from Structure:
Molecular Weight282.46136 [g/mol]
Molecular FormulaC18H34O2
XLogP36.5
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count15
Exact Mass282.25588
MonoIsotopic Mass282.25588
Topological Polar Surface Area37.3
Heavy Atom Count20
Formal Charge0
Complexity234
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: (E)-octadec-9-enoic acid
Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Isomeric SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/
h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N


Substance Information:
SID 4850   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 637517   
Create Date: 2004-09-16

Related Substances:
Same: 41 Links
Same, Connectivity: 125 Links
Same, Stereochemistry: 43 Links
Same, Isotopes: 105 Links

Similar Substances: 3785 Links


Depositor-Supplied Comments:
CAS: 112-79-8
ChEBI: 27997
LIPIDMAPS: LMFA01030073
LipidBank: DFA0112
PDB-CCD: ELA
3DMET: B01484
     
Compound Displayed

2D

3D
Compound ID637517
Molecular Weight282.46136 [g/mol]
Molecular FormulaC18H34O2
XLogP36.5
H-Bond Donor1
H-Bond Acceptor2


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