Structure Database (LMSD)

Systematic Name
10S,11R-dichloro-7,11-dimethyl-3-methylene-4R-hydroxy-6E,8E,12-tridecatrienoic acid
Synonyms
  • (4R,6E,8E,10S,11R)-10,11-dichloro-7,11-dimethyl-3-methylene-4-hydroxytrideca-6,8,12-trienoic acid
LM ID
LMPR0103010026
Formula
C16H22Cl2O3
Exact Mass
Calculate m/z
332.094601
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)
CYRVLPXRQULBHZ-WHGSSFCCSA-N
InChi (Click to copy)
InChI=1S/C16H22Cl2O3/c1-5-16(4,18)14(17)9-7-11(2)6-8-13(19)12(3)10-15(20)21/h5-7,9,13-14,19H,1,3,8,10H2,2,4H3,(H,20,21)/b9-7+,11-6+/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)(=O)O

Other Databases

PubChem CID
21632532

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 328.95
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.92
Molar Refractivity 90.55

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Updated at
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