Structure Database (LMSD)

Systematic Name
5α-ergost-8(14)-en-3β-ol
Synonyms
LM ID
LMST01030113
Formula
C28H48O
Exact Mass
Calculate m/z
400.370516
Sum Composition
ST 28:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Dioscorea polystachya (#55575)
Magnoliopsida (#3398)
5α-cholest-8(14)-en-3β-ol and three 24-alkyl-Δ8(14) -sterols from the bulbils of Dioscorea batatas,
Phytochemistry, 1991

String Representations

InChiKey (Click to copy)
AWYDNKRGSOPYQB-ZHYOCZQLSA-N
InChi (Click to copy)
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,24+,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](C)C(C)C)CCC4=C3CC[C@@]2([H])C[C@@H](O)C1

Other Databases

CHEBI ID
181925
LIPIDBANK ID
SST9136
PubChem CID
5283658

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 449.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.07
Molar Refractivity 124.18

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Created at
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Updated at
9th Mar 2022