Structure Database (LMSD)

Common Name
5-dihydroergosteryl-palmitate
Systematic Name
5α-ergosta-7,22E-dien-3β-yl-hexadecanoate
Synonyms
LM ID
LMST01031145
Formula
C44H76O2
Exact Mass
Calculate m/z
636.58453
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
Ganoderma lucidum (#5315)
Agaricomycetes (#155619)
Secondary metabolites from Ganoderma lucidum and Spongiporus leucomallellus.,
Phytochemistry, 2006
Pubmed ID: 16356517

String Representations

InChiKey (Click to copy)
FNQWAQSWCDRWDH-XSMSLXMBSA-N
InChi (Click to copy)
InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-23,25,33-37,39-41H,8-21,24,26-32H2,1-7H3/b23-22+/t34-,35+,36-,37-,39+,40-,41-,43-,44+/m0/s1
SMILES (Click to copy)
C12=CC[C@@]3([H])C[C@@H](OC(CCCCCCCCCCCCCCC)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/[C@H](C)C(C)C)CC[C@@]21[H]

Other Databases

PubChem CID
162878428

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 729.98
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.73
Molar Refractivity 198.20

Admin

Created at
29th May 2020
Updated at
29th May 2020