Structure Database (LMSD)

Systematic Name
5α-cholestan-3β,6α,8β,15α,24S-triol
Synonyms
LM ID
LMST01010321
Formula
C27H48O5
Exact Mass
Calculate m/z
452.350176
Sum Composition
ST 27:0;O5
Status
Curated
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
Patiria pectinifera (#7594)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
SOWQHVUKEGVMMG-YESSVQNESA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3/t16-,17+,18-,19?,20+,21+,22+,23-,24-,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)CC[C@H](O)C(C)C)C[C@H](O)[C@@]4([H])[C@]3(O)C[C@H](O)C2C[C@@H](O)C1

Other Databases

PubChem CID
52931333

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.93
Molar Refractivity 127.27

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Created at
-
Updated at
27th May 2021