Structure Database (LMSD)

Systematic Name
13-bromo-10R,11R-dichloro-7,11-dimethyl-3-methylene-4R-hydroxy-6E,8E,12E-tridecatrienoic acid
Synonyms
  • (4R,6E,8E,10R,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-hydroxytrideca-6,8,12-trienoic acid
LM ID
LMPR0103010027
Formula
C16H21BrCl2O3
Exact Mass
Calculate m/z
410.005112
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plocamium cartilagineum (#31452)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
DATQSAPMCPQONA-HYJHZUOBSA-N
InChi (Click to copy)
InChI=1S/C16H21BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,13-14,20H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t13-,14-,16-/m1/s1
SMILES (Click to copy)
C(CC(=C)[C@H](O)C/C=C(\C)/C=C/[C@@H](Cl)[C@](C)(Cl)/C=C/Br)(=O)O

Other Databases

PubChem CID
12044298

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 348.23
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.64
Molar Refractivity 98.42

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Updated at
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