Structure Database (LMSD)

Common Name
isopimaric acid
Systematic Name
(13S)-pimara-7,15-dien-18-oic acid
Synonyms
  • (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
  • 4-Epi-isopimaric acid
  • Isopimaric acid
LM ID
LMPR0104080010
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]
Pimarane diterpenoids [PR010408]

String Representations

InChiKey (Click to copy)
MXYATHGRPJZBNA-KRFUXDQASA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@](C=C)(CC[C@@]3([C@@]1(C)CCC[C@]2(C(O)=O)C)[H])C)[H]

Other Databases

Wikipedia
isopimaric_acid
KEGG ID
C09118
CHEBI ID
6039
PubChem CID
442048
Cayman ID
34544

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 327.14
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.21
Molar Refractivity 89.54

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Updated at
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