Structure Database (LMSD)

Systematic Name
5-α-cholest-8(14)-en-3β-ol
Synonyms
LM ID
LMST01010097
Formula
C27H46O
Exact Mass
Calculate m/z
386.354865
Sum Composition
ST 27:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

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)
ONYPIMNXSARKFQ-NFTYELEKSA-N
InChi (Click to copy)
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CCC4=C3CC[C@@]2([H])C[C@@H](O)C1

Other Databases

HMDB ID
HMDB0029815
CHEBI ID
166793
LIPIDBANK ID
SST9105
PubChem CID
5283665

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 432.37
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.82
Molar Refractivity 119.63

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Created at
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Updated at
9th Mar 2022