Structure Database (LMSD)

Common Name
5-dihydroergosteryl-pentadecylate
Systematic Name
5α-ergosta-7,22E-dien-3β-yl-pentadecanoate
Synonyms
LM ID
LMST01031146
Formula
C43H74O2
Exact Mass
Calculate m/z
622.56888
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)
KAAPPNYFWFPISZ-IGKGKXGSSA-N
InChi (Click to copy)
InChI=1S/C43H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-41(44)45-36-27-29-42(6)35(31-36)23-24-37-39-26-25-38(43(39,7)30-28-40(37)42)34(5)22-21-33(4)32(2)3/h21-22,24,32-36,38-40H,8-20,23,25-31H2,1-7H3/b22-21+/t33-,34+,35-,36-,38+,39-,40-,42-,43+/m0/s1
SMILES (Click to copy)
C12=CC[C@@]3([H])C[C@@H](OC(CCCCCCCCCCCCCC)=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
101449382

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 712.68
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.34
Molar Refractivity 193.59

Admin

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