Structure database (LMSD)

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LM IDLMPR0104080003
Common Name3β-hydroxy-9β-pimara-7,15-dien-19,6β-olide
Systematic Name3β-hydroxy-6β,18-epoxy-9β-pimara-7,15-dien-18-one
Synonyms-
Exact Mass
316.2038 (neutral)    Calculate m/z:
FormulaC20H28O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Pimarane diterpenoids [PR010408]
PubChem CID21596475
KEGG IDC18016
CHEBI ID49195
InChIKeySPZLJXUKZRAIQP-KSYFULEYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
323.57Topological Polar
Surface Area
48.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.20Molar
Refractivity
89.58