Structure database (LMSD)

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LM IDLMPR0104120002
Common Namepodocarpic acid
Systematic Name12-hydroxypodocarpa-8,11,13-trien-16-oic acid
Synonyms(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-
dimethylphenanthrene-1-carboxylic acid;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,
2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid; Podocarpic acid
Exact Mass
274.1569 (neutral)    Calculate m/z:
FormulaC17H22O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Podocarpane diterpenoids [PR010412]
PubChem CID93017
KEGG IDC09171
CHEBI ID8277
InChIKeyVJILEYKNALCDDV-OIISXLGYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h
4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
SMILESC1CC[C@](C)(C(O)=O)[C@]2([H])CCC3=C([C@]21C)C=C(O)C=C3
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
270.49Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.49Molar
Refractivity
76.86