Structure Database (LMSD)

Common Name
7,8-Epoxybasm-4-en-6-one
Systematic Name
Synonyms
LM ID
LMPR0104200001
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
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]
Rearranged cembrane diterpenoids [PR010420]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nicotiana tabacum (#4097)
Magnoliopsida (#3398)
Polycyclic diterpenoids biogenetically related to the cembranoids,
Chemistry of Natural Compounds, 1987

String Representations

InChiKey (Click to copy)
XSTDCUOYLNXBIN-PSBVTDFSSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-12(2)14-6-8-18(4)15(14)10-13(3)11-17(21)20-16(18)7-9-19(20,5)22-20/h11-12,14-16H,6-10H2,1-5H3/b13-11-/t14-,15-,16?,18+,19-,20-/m0/s1
SMILES (Click to copy)
C1(=O)C=C(C)C[C@@]2([H])[C@H](C(C)C)CC[C@@]2(C)C2CC[C@@]3(O[C@]123)C

Other Databases

PubChem CID
42608228

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 317.42
Topological Polar Surface Area 29.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.10
Molar Refractivity 88.51

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Created at
-
Updated at
30th Sep 2021