Structure Database (LMSD)

OH OH OH HO OH H H OH OH H H H
Systematic Name
(25S)-5α-cholestan-3β,6α,7β,8β,15α,16β,26-heptol
Synonyms
LM ID
LMST01010327
Formula
C27H48O7
Exact Mass
Calculate m/z
484.340005
Sum Composition
ST 27:0;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VHACFTUFOBCYNP-YDVWPAHASA-N
InChi (Click to copy)
InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](CO)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(O)[C@@H](O)[C@H](O)[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Protoreaster nodosus (#572528)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
184824
PubChem CID
52931337

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 487.75
Topological Polar Surface Area 141.61
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 7
logP 3.44
Molar Refractivity 131.07

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Updated at
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