Structure Database (LMSD)

Common Name
Casbene
Systematic Name
Synonyms
LM ID
LMPR0104290001
Formula
C20H32
Exact Mass
Calculate m/z
272.2504
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Casbane diterpenoids [PR010429]

String Representations

InChiKey (Click to copy)
ZJMVJDFTNPZVMB-QOCMWZQCSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+
SMILES (Click to copy)
C12CCC(C)=CCCC(C)=CCCC(C)=CC1C2(C)C

Other Databases

KEGG ID
C01414
CHEBI ID
17695
PubChem CID
5280437

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 321.92
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 6.45
Molar Refractivity 89.73

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Created at
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Updated at
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