Structure Database (LMSD)

Common Name
terpentecin
Systematic Name
[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde
Synonyms
LM ID
LMPR0104040002
Status
Active
Exact Mass
Calculate m/z
364.18859
Formula
C20H28O6
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Colensane and clerodane diterpenoids [PR010404]

String Representations

InChiKey (Click to copy)
ISTOHHFNKVUOKP-BRUMOIPRSA-N
InChi (Click to copy)
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@](C)(C(=O)[C@H](O)[C@@H](C)[C@@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O)C(C)=CCC2

References

Other Databases

CHEBI ID
50301
PubChem CID
127568

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 359.66
Topological Polar Surface Area 104.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.37
Molar Refractivity 95.28

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Created at
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Updated at
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