Structure database (LMSD)

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LM IDLMPR0104130004
Common Nameent-kaur-16-en-19-oic acid
Systematic Nameent-kaur-16-en-19-oic acid
Synonymsent-kaur-16-en-19-oic acid; ent-kaurenoic acid
Exact Mass
302.2246 (neutral)    Calculate m/z:
FormulaC20H30O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Kaurane and phyllocladane diterpenoids [PR010413]
PubChem CID3034087
CHEBI ID15417
InChIKeyNIKHGUQULKYIGE-MHHCCDILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19+,20+/m0/s1
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SMILES
[C@@]123CC([C@@H](CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O)=O)[C@@]1([H])CC2)C3)=C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
317.42Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.04Molar
Refractivity
87.45