Structure Database (LMSD)

Common Name
Dolabella-3,7,18-triene
Systematic Name
Synonyms
LM ID
LMPR0104240001
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]
Dolabellane and modified dolabellane diterpenoids [PR010424]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyperus alopecuroides (#1234173)
Magnoliopsida (#3398)
Diterpenoids.,
Nat Prod Rep, 2003
Pubmed ID: 12636084

String Representations

InChiKey (Click to copy)
KZHMFCYCMBPVGZ-XURQOJJZSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,18-19H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11+/t18-,19?,20+/m1/s1
SMILES (Click to copy)
C1(C)CCC2[C@@H](C(C)=C)CC[C@]2(C)CC=C(C)CCC=1

Other Databases

PubChem CID
42608236

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
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

Admin

Created at
-
Updated at
23rd Jul 2021