Structure Database (LMSD)

Common Name
Gemmacolide E
Systematic Name
Synonyms
LM ID
LMPR0104230013
Formula
C26H33O12Cl
Exact Mass
Calculate m/z
572.166058
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
Junceella (#86560)
Anthozoa (#6101)
New chlorinated diterpenes from the gorgonian Junceella gemmacea,
Tetrahedron, 1991

String Representations

InChiKey (Click to copy)
HTDHEUULGXFIKK-ADOZHKSQSA-N
InChi (Click to copy)
InChI=1S/C26H33ClO12/c1-10-7-8-15(36-12(3)28)24(6)18(25(9-35-25)20(32)17(19(24)31)37-13(4)29)22(38-14(5)30)26(34)11(2)23(33)39-21(26)16(10)27/h7-8,11,15-22,31-32,34H,1,9H2,2-6H3/b8-7-/t11-,15-,16-,17+,18+,19-,20+,21-,22-,24+,25-,26-/m0/s1
SMILES (Click to copy)
[C@@H]1(OC(=O)C)[C@H](O)[C@@]2(C)[C@@]([H])([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)C=C[C@@H]2OC(=O)C)[C@]2(OC2)[C@@H]1O

Other Databases

PubChem CID
23426928

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 513.77
Topological Polar Surface Area 180.49
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 2.80
Molar Refractivity 135.97

Admin

Created at
3rd Sep 2024
Updated at
3rd Sep 2024