Structure Database (LMSD)

Common Name
(5Z,9Z)-2-methoxy-hexacosadienoic acid
Systematic Name
(5Z,9Z)-2-methoxy-5,9-hexacosadienoic acid
Synonyms
LM ID
LMFA01080023
Status
Active
Exact Mass
Calculate m/z
422.375995
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
USCVSTUZLRXEMP-ZCIBKELESA-N
InChi (Click to copy)
InChI=1S/C27H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/b19-18-,23-22-
SMILES (Click to copy)
C(=C/CC/C=C\CCCCCCCCCCCCCCCC)/CCC(OC)C(=O)O

References

Reference
NOVEL NATURALLY OCCURRING alpha-METHOXY ACIDS FROM THE PHOSPHOLIPIDS OF CARIBBEAN SPONGES. Nistor M. Carballeira. Vilmary Negron and Elba D. Reyes. Tetrahedron, Volume 48, No. 6, 1992, pp. 1053-1058.

https://www.sciencedirect.com/science/article/pii/S0040402001882016

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Topsentia (#279594)
Demospongiae (#6042)
Novel naturally occurring α-methoxy acids from the phospholipids of caribbean sponges,
Tetrahedron, 1992

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 494.11
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.92
Molar Refractivity 130.62

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Created at
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Updated at
14th Jun 2021