Structure Database (LMSD)

Common Name
Daturmeteside D
Systematic Name
Ergosta-5,24E-dien-1α,3β,7α,22R,26-pentol
Synonyms
LM ID
LMST01031152
Formula
C28H46O5
Exact Mass
Calculate m/z
462.334525
Sum Composition
ST 28:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Datura metel (#35625)
Magnoliopsida (#3398)
Daturmetesides A-E, five new ergostane-type C28 sterols from the leaves of Datura metel L.,
Steroids, 2020
Pubmed ID: 31982422

String Representations

InChiKey (Click to copy)
DHZUJPSVEBKTKG-KEFZHGBCSA-N
InChi (Click to copy)
InChI=1S/C28H46O5/c1-15(16(2)14-29)10-23(31)17(3)20-6-7-21-26-22(8-9-27(20,21)4)28(5)18(12-24(26)32)11-19(30)13-25(28)33/h12,17,19-26,29-33H,6-11,13-14H2,1-5H3/b16-15+/t17-,19+,20+,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H](O)C/C(/C)=C(/CO)\C)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

Other Databases

PubChem CID
171120008

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 482.19
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 5.01
Molar Refractivity 131.77

Admin

Created at
3rd Jul 2020
Updated at
7th Jul 2020