Structure Database (LMSD)

Common Name
5-dihydroergosteryl-linoleate
Systematic Name
5α-ergosta-7,22E-dien-3β-yl-(9Z,12Z)-octadecadienoate
Synonyms
LM ID
LMST01031147
Formula
C46H76O2
Exact Mass
Calculate m/z
660.58453
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)
UOJOULYYDYIENL-HCAFHACDSA-N
InChi (Click to copy)
InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,24-25,27,35-39,41-43H,8-11,14,17-23,26,28-34H2,1-7H3/b13-12-,16-15-,25-24+/t36-,37+,38-,39-,41+,42-,43-,45-,46+/m0/s1
SMILES (Click to copy)
C12=CC[C@@]3([H])C[C@@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=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
163067630

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 759.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.06
Molar Refractivity 207.25

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