Structure Database (LMSD)

Common Name
Solenolide C
Systematic Name
Synonyms
LM ID
LMPR0104230006
Formula
C24H31O10Cl
Exact Mass
Calculate m/z
514.160578
Status
Active
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)
NNKPWYPLENHDSC-PACQGTIGSA-N
InChi (Click to copy)
InChI=1S/C24H31ClO10/c1-7-12-18(31-10(4)26)24(30)9(3)22(29)35-19(24)13(25)8(2)15-17(33-15)21(32-11(5)27)23(12,6)20-16(34-20)14(7)28/h7,9,12-21,28,30H,2H2,1,3-6H3/t7-,9+,12-,13+,14+,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
SMILES (Click to copy)
[C@@H]12O[C@@H]1[C@@]1(C)[C@@]([H])([C@H](OC(=O)C)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)[C@H]3O[C@H]3[C@@H]1OC(=O)C)[C@@H](C)[C@@H]2O

Other Databases

PubChem CID
171117856

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 454.51
Topological Polar Surface Area 146.49
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 3.35
Molar Refractivity 123.09

Admin

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