Structure Database (LMSD)

Common Name
isopimara-7,15-dienal
Systematic Name
(13S)-pimara-7,15-dien-18-al
Synonyms
  • (1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
  • isopimaral
  • isopimarinal
LM ID
LMPR0104080009
Formula
C20H30O
Exact Mass
Calculate m/z
286.229665
Status
Curated
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]
Pimarane diterpenoids [PR010408]

String Representations

InChiKey (Click to copy)
NLLZQKHFTCHPED-VYJAJWGXSA-N
InChi (Click to copy)
InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC=C3[C@]2([H])CC[C@](C)(C=C)C3)[C@@](C=O)(C)CC1

Other Databases

KEGG ID
C18222
CHEBI ID
52485
PubChem CID
12311183

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 318.35
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.32
Molar Refractivity 87.96

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Updated at
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