Structure Database (LMSD)

Common Name
(-)-Solenolide A
Systematic Name
Synonyms
LM ID
LMPR0104230003
Status
Active
Exact Mass
Calculate m/z
554.228263
Formula
C28H39ClO9
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZHRQZDUCHNCZES-FFZNZPEOSA-N
InChi (Click to copy)
InChI=1S/C28H39ClO9/c1-7-8-9-10-18(31)36-21-14(3)19-23(32)28(34)15(4)26(33)38-24(28)20(29)13(2)11-12-17(35-16(5)30)27(19,6)25-22(21)37-25/h11-12,14-15,17,19-25,32,34H,2,7-10H2,1,3-6H3/b12-11-/t14-,15+,17+,19-,20+,21+,22+,23+,24+,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@@H]12O[C@@H]1[C@@]1(C)[C@@]([H])([C@H](O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)C=C[C@@H]1OC(=O)C)[C@@H](C)[C@@H]2OC(=O)CCCCC

References

Other Databases

PubChem CID
42608235

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 524.64
Topological Polar Surface Area 133.96
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 5.13
Molar Refractivity 141.02

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Created at
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Updated at
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