Structure Database (LMSD)

Common Name
3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide
Systematic Name
3β-hydroxy-6β,18-epoxy-9β-pimara-7,15-dien-18-one
Synonyms
LM ID
LMPR0104080003
Status
Active
Exact Mass
Calculate m/z
316.203845
Formula
C20H28O3
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]
Pimarane diterpenoids [PR010408]

String Representations

InChiKey (Click to copy)
SPZLJXUKZRAIQP-KSYFULEYSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@]2(C(=O)O[C@@]3([H])[C@]2([H])[C@@]1(C)[C@@]1([H])C(C[C@](C)(C=C)CC1)=C3)C

References

Other Databases

KEGG ID
C18016
CHEBI ID
49195
PubChem CID
21596475

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 323.57
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.20
Molar Refractivity 89.58

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Created at
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Updated at
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