Structure Database (LMSD)

Common Name
Solenolide E
Systematic Name
Synonyms
LM ID
LMPR0104230008
Formula
C22H31O7Cl
Exact Mass
Calculate m/z
442.175833
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Briarane diterpenoids [PR010423]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Briareum (#2626813)
Anthozoa (#6101)
Solenolides, new antiinflammatory and antiviral diterpenoids from a marine octocoral of the genus Solenopodium,
J Org Chem, 1988

String Representations

InChiKey (Click to copy)
DPYWJOPGFSAAOV-QVOPNDTESA-N
InChi (Click to copy)
InChI=1S/C22H31ClO7/c1-10-6-7-15(29-13(4)24)21(5)9-8-14(25)11(2)16(21)18(26)22(28)12(3)20(27)30-19(22)17(10)23/h8-9,11-12,14-19,25-26,28H,1,6-7H2,2-5H3/t11-,12-,14+,15-,16+,17-,18-,19-,21+,22+/m0/s1
SMILES (Click to copy)
C1=C[C@@]2(C)[C@@]([H])([C@H](O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)CC[C@@H]2OC(=O)C)[C@@H](C)[C@@H]1O

Other Databases

PubChem CID
171117858

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 418.26
Topological Polar Surface Area 115.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.44
Molar Refractivity 112.55

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Created at
11th Dec 2023
Updated at
11th Dec 2023