Structure Database (LMSD)

Common Name
5beta-scymnol
Systematic Name
(24R)-5β-cholestane-3α,7α,12α,24,26,27-hexol
Synonyms
  • Scymnol
LM ID
LMST04030173
Formula
C27H48O6
Exact Mass
Calculate m/z
468.34509
Sum Composition
ST 27:0;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Elasmobranchii (#7778)
Chondrichthyes (#7777)
Bile salts of vertebrates: structural variation and possible evolutionary significance.,
J Lipid Res, 2010
Pubmed ID: 19638645

String Representations

InChiKey (Click to copy)
DIPHJTHZUWDJIK-JPLAUYQNSA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@@]2(C)[C@@]3([H])CC[C@]2([H])[C@H](C)CC[C@@H](O)C(CO)CO)C[C@H](O)C1

Other Databases

KEGG ID
C16260
CHEBI ID
50106
PubChem CID
165531

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 478.96
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 4.04
Molar Refractivity 129.10

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Updated at
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