Structure Database (LMSD)
Common Name
29:2(5Z,9Z)(6Br)
Systematic Name
6-bromo-5Z,9Z-nonacosadienoic acid
Synonyms
LM ID
LMFA01030891
Formula
C29H53BrO2
Exact Mass
Calculate m/z
512.322891
Status
Curated
3D model of 29:2(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)
AJFIACYWSVIDBM-PIIMCJBESA-N
InChi (Click to copy)
InChI=1S/C29H53BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(30)26-23-24-27-29(31)32/h20-21,26H,2-19,22-25,27H2,1H3,(H,31,32)/b21-20-,28-26+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CCCCCCCCCCCCCCCCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
0
Aromatic Rings
0
Rotatable Bonds
25
Van der Waals Molecular Volume
539.20
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
10.90
Molar Refractivity
145.65
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Updated at
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