Structure Database (LMSD)

OH H
Common Name
(+)-Totarol
Systematic Name
(+)-8,11,13-totara-trien-13-ol
Synonyms
LM ID
LMPR0104070001
Formula
C20H30O
Exact Mass
Calculate m/z
286.229665
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Totarane and nagilactone diterpenoids [PR010407]

String Representations

InChiKey (Click to copy)
ZRVDANDJSTYELM-FXAWDEMLSA-N
InChi (Click to copy)
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
SMILES (Click to copy)
C1CC[C@]2(C)C3C=CC(O)=C(C(C)C)C=3CC[C@@]2([H])C1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Podocarpus totara (#56901)
Pinopsida (#58019)
Totarol. Part II,
J Chem Soc, 1951

Other Databases

Wikipedia
Totarol
CHEBI ID
69241
PubChem CID
92783
Cayman ID
26412

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 307.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.55
Molar Refractivity 88.99

Admin

Created at
-
Updated at
6th Feb 2024