Structure Database (LMSD)

HO OH H OH
Common Name
(-)-2,7-Dolabelladiene-6beta,10alpha,18-triol
Systematic Name
Synonyms
LM ID
LMPR0104240002
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
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]
Dolabellane and modified dolabellane diterpenoids [PR010424]

String Representations

InChiKey (Click to copy)
QWIUMSWXLCXCSM-ZGTRSVAZSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-13-6-8-20(5)9-7-16(19(3,4)23)18(20)17(22)12-14(2)11-15(21)10-13/h6,8,11,13,15-18,21-23H,7,9-10,12H2,1-5H3/b8-6+,14-11+/t13-,15+,16+,17-,18+,20-/m0/s1
SMILES (Click to copy)
C1(C)C[C@H](O)[C@@]2([H])[C@H](C(O)(C)C)CC[C@]2(C)C=C[C@H](C)C[C@@H](O)C=1

References

Other Databases

CHEBI ID
186678
PubChem CID
42608237

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 350.93
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.30
Molar Refractivity 95.46

Admin

Created at
-
Updated at
-