Structure Database (LMSD)
Common Name
27:2(5Z,9Z)(6Br)
Systematic Name
6-bromo-5Z,9Z-heptacosadienoic acid
Synonyms
LM ID
LMFA01030889
Formula
C27H49O2Br
Exact Mass
Calculate m/z
484.291591
Status
Curated
3D model of 27:2(5Z,9Z)(6Br)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cinachyrella alloclada
(#666329)
Demospongiae
(#6042)
Phospholipid fatty acids and sterols of two Cinachyrella sponges from the Saudi Arabian Red Sea: comparison with Cinachyrella species from other origins.,
Comp Biochem Physiol B Biochem Mol Biol, 2003
Comp Biochem Physiol B Biochem Mol Biol, 2003
Pubmed ID:
12798940
String Representations
InChiKey (Click to copy)
HJQVAHVCLKAUFE-TUGVHBDESA-N
InChi (Click to copy)
InChI=1S/C27H49BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)24-21-22-25-27(29)30/h18-19,24H,2-17,20-23,25H2,1H3,(H,29,30)/b19-18-,26-24+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CCCCCCCCCCCCCCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
0
Aromatic Rings
0
Rotatable Bonds
23
Van der Waals Molecular Volume
504.60
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
10.12
Molar Refractivity
136.42
Admin
Created at
-
Updated at
8th Dec 2023