Structure Database (LMSD)

HO O OH H H
Common Name
ent-7alpha-hydroxykaur-16-en-19-oic acid
Systematic Name
ent-7α-hydroxykaur-16-en-19-oic acid
Synonyms
  • ent-7alpha-hydroxykaur-16-en-19-oic acid
  • ent-7alpha-hydroxykaurenoic acid
LM ID
LMPR0104540005
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
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]
Ginkgolides and Bilobalides [PR010454]

String Representations

InChiKey (Click to copy)
KMLXVEXJZSTMBV-OHTROTHOSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,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])C[C@@H]2O)C3)=C

References

Other Databases

CHEBI ID
15419
PubChem CID
14487043

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 326.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.30
Molar Refractivity 89.35

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Created at
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Updated at
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