Structure Database (LMSD)

Common Name
Sinulobatin B
Systematic Name
Synonyms
LM ID
LMPR0104410002
Formula
C20H28O
Exact Mass
Calculate m/z
284.214015
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Amphilectane, cycloamphilectane, adociane and neoamphilectane diterpenoids [PR010441]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia nanolobata (#668468)
Anthozoa (#6101)
Diterpenoids,
Nat Prod Rep, 1999

String Representations

InChiKey (Click to copy)
CLCADWBFWGLAJS-QGULPLLQSA-N
InChi (Click to copy)
InChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1
SMILES (Click to copy)
[C@H]1(C)[C@]2([H])CC([H])[C@@H](C)C3=C2[C@]([H])(C(=C)CC3)[C@@H](/C=C(\C)/C)C1=O

Other Databases

PubChem CID
10424032

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 315.71
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.10
Molar Refractivity 87.87

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Created at
-
Updated at
23rd Jul 2021