Structure Database (LMSD)

Common Name
(+)-Verticillol
Systematic Name
Synonyms
LM ID
LMPR0104380001
Formula
C20H34O
Exact Mass
Calculate m/z
290.260965
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]
Verticillane diterpenoids [PR010438]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bursera suntui (#80329)
Magnoliopsida (#3398)
Diterpenoids.,
Nat Prod Rep, 2006
Pubmed ID: 17119637

String Representations

InChiKey (Click to copy)
CQWSCMMFUZYKBO-CXFBFUJHSA-N
InChi (Click to copy)
InChI=1S/C20H34O/c1-15-7-6-8-16(2)10-12-18-19(3,4)17(11-9-15)13-14-20(18,5)21/h8-9,17-18,21H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t17-,18+,20+/m0/s1
SMILES (Click to copy)
C1C[C@](O)(C)[C@@H]2CCC(C)=CCCC(C)=CC[C@@H]1C2(C)C

Other Databases

CHEBI ID
193199
PubChem CID
15119671

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 333.35
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.93
Molar Refractivity 91.73

Admin

Created at
-
Updated at
13th Jan 2022