Structure Database (LMSD)

Common Name
13,14-dihydroxy-11-mulinen-20-oic acid
Systematic Name
Synonyms
LM ID
LMPR0104360001
Formula
C21H34O4
Exact Mass
Calculate m/z
350.24571
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Azorella compacta (#344358)
Magnoliopsida (#3398)
Mulinane-type diterpenoids from Azorella compacta display antiplasmodial activity.,
Phytochemistry, 2004
Pubmed ID: 15280000

String Representations

InChiKey (Click to copy)
AKBSNWDXVWOXPJ-XKLYTAQNSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-13(2)14-6-7-16-15-8-9-19(4,24)20(5,25)12-18(15,3)10-11-21(14,16)17(22)23/h8-9,13-16,24-25H,6-7,10-12H2,1-5H3,(H,22,23)/t14-,15+,16+,18+,19+,20-,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@H](C(C)C)[C@@]1(C(O)=O)CC[C@@]1(C)C[C@](O)(C)[C@](O)(C)C=C[C@]12[H]

Other Databases

CHEBI ID
186126
PubChem CID
42608252

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 364.66
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.19
Molar Refractivity 97.98

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Updated at
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