Structure Database (LMSD)

HO O H H
Common Name
ent-kaur-16-en-19-oic acid
Systematic Name
ent-kaur-16-en-19-oic acid
Synonyms
  • ent-kaur-16-en-19-oic acid
  • ent-kaurenoic acid
LM ID
LMPR0104130004
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Kaurane and phyllocladane diterpenoids [PR010413]

String Representations

InChiKey (Click to copy)
NIKHGUQULKYIGE-MHHCCDILSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@@]123CC([C@@H](CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O)=O)[C@@]1([H])CC2)C3)=C

References

Other Databases

CHEBI ID
15417
PubChem CID
3034087

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 317.42
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.04
Molar Refractivity 87.45

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Created at
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Updated at
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