Structure Database (LMSD)

H O O O H O O O H
Common Name
(-)-Asbestinine 2
Systematic Name
Synonyms
LM ID
LMPR0104210004
Formula
C28H44O6
Exact Mass
Calculate m/z
476.31379
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]
Eunicellane and asbestinane diterpenoids [PR010421]

String Representations

InChiKey (Click to copy)
CCQWAVHYCCPOEQ-CCRBKCMOSA-N
InChi (Click to copy)
InChI=1S/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3/b16-11-/t17-,18+,19+,20+,21?,24+,25+,26-,27+,28+/m1/s1
SMILES (Click to copy)
[C@H]1(C)[C@@H](OC(CCC)=O)[C@@]2([H])[C@H]3O[C@@H]4[C@](OC[C@H](C)[C@@]([H])([C@@]24[H])C1)(C)C(OC(CCC)=O)CC=C(C)C3

References

Other Databases

CHEBI ID
186394
PubChem CID
42608232

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 488.34
Topological Polar Surface Area 75.20
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 6.95
Molar Refractivity 132.05

Admin

Created at
-
Updated at
-