Structure Database (LMSD)

Common Name
Gemmacolide D
Systematic Name
Synonyms
LM ID
LMPR0104230012
Formula
C28H35O13Cl
Exact Mass
Calculate m/z
614.176623
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
Junceella (#86560)
Anthozoa (#6101)
New chlorinated diterpenes from the gorgonian Junceella gemmacea,
Tetrahedron, 1991

String Representations

InChiKey (Click to copy)
WWLRXQAHNLSCLG-TYKRZGOTSA-N
InChi (Click to copy)
InChI=1S/C28H35ClO13/c1-11-8-9-17(38-13(3)30)26(7)20(24(41-16(6)33)28(36)12(2)25(35)42-22(28)18(11)29)27(10-37-27)21(34)19(39-14(4)31)23(26)40-15(5)32/h8-9,12,17-24,34,36H,1,10H2,2-7H3/b9-8-/t12-,17-,18-,19-,20+,21+,22-,23-,24-,26+,27-,28-/m0/s1
SMILES (Click to copy)
[C@@H]1(OC(=O)C)[C@H](OC(=O)C)[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
15060797

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 554.52
Topological Polar Surface Area 186.56
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 13
logP 3.37
Molar Refractivity 145.52

Admin

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