Structure database (LMSD)

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LM IDLMPR0104080010
Common Nameisopimaric acid (W)
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
Exact Mass
302.2246 (neutral)    Calculate m/z:
FormulaC20H30O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Pimarane diterpenoids [PR010408]
PubChem CID442048
KEGG IDC09118
CHEBI ID6039
InChIKeyMXYATHGRPJZBNA-KRFUXDQASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[C@]12(CC=C3C[C@@](C=C)(CC[C@@]3([C@@]1(C)CCC[C@]2(C(O)=O)C)[H])C)[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
327.14Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.21Molar
Refractivity
89.54