Structure Database (LMSD)

Common Name
(-)-16alpha,17-Dihydroxy-atisan-3-one
Systematic Name
Synonyms
LM ID
LMPR0104150005
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
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]
Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]

String Representations

InChiKey (Click to copy)
GFMRAAZMCOCUCY-NMVHXVBCSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13?,14-,15+,18-,19-,20+/m1/s1
SMILES (Click to copy)

Other Databases

CHEBI ID
186802
PubChem CID
42608225

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 325.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.89
Molar Refractivity 89.77

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Created at
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Updated at
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