Structure Database (LMSD)

OH H HO OH OH H O O
Common Name
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol
Systematic Name
Synonyms
LM ID
LMPR0104150002
Formula
C25H42O6
Exact Mass
Calculate m/z
438.29814
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]
Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]

String Representations

InChiKey (Click to copy)
SISDWSWQMNJRHZ-FLYLZWCYSA-N
InChi (Click to copy)
InChI=1S/C25H42O6/c1-15(2)9-20(29)31-19-6-7-23(4)21(22(19,3)13-26)18(28)10-17-12-25(30,14-27)16-5-8-24(17,23)11-16/h15-19,21,26-28,30H,5-14H2,1-4H3/t16-,17-,18+,19+,21+,22+,23+,24-,25-/m0/s1
SMILES (Click to copy)
[C@@H]1(OC(=O)CC(C)C)CC[C@@]2(C)[C@@]34CC[C@@H](C3)[C@@](O)(CO)C[C@]4([H])C[C@@H](O)[C@]2([H])[C@@]1(CO)C

References

Other Databases

CHEBI ID
169554
PubChem CID
42608222

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 441.72
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.08
Molar Refractivity 118.42

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Created at
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Updated at
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