Structure Database (LMSD)

Common Name
Dendrobane A
Systematic Name
Synonyms
LM ID
LMPR0103820001
Status
Active
Exact Mass
Calculate m/z
252.172545
Formula
C15H24O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Copacamphane and sinularane sesquiterpenoids [PR010382]

String Representations

InChiKey (Click to copy)
JSKHHRWONMXCPX-ZYVQPCPRSA-N
InChi (Click to copy)
InChI=1S/C15H24O3/c1-6(5-16)7-4-8(17)14(2)11-9(7)10-12(13(11)18)15(10,14)3/h6-13,16-18H,4-5H2,1-3H3/t6?,7-,8+,9?,10?,11+,12?,13+,14-,15+/m0/s1
SMILES (Click to copy)
C12C3[C@H](O)[C@]4([H])[C@](C)([C@H](O)C[C@@H](C(CO)C)C14)[C@]23C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dendrobium nobile (#94219)
Magnoliopsida (#3398)
Natural sesquiterpenoids.,
Nat Prod Rep, 2003
Pubmed ID: 12964835

Other Databases

PubChem CID
42608199

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 241.19
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 1.73
Molar Refractivity 68.06

Admin

Created at
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Updated at
19th Jul 2021