Structure Database (LMSD)

Common Name
Hipposterol
Systematic Name
5,6-seco-cholest-7-en-3β,5β,6-triol
Synonyms
LM ID
LMST01010294
Status
Active
Exact Mass
Calculate m/z
420.360345
Formula
C27H48O3
Abbrev
ST 27:0;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
IQSTZRCIVTWSDM-XLPQHYNXSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3/b21-13-/t19-,20+,22-,23+,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1(=C/CO)\[C@]2([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]2(C)CC[C@]\1([H])[C@@]1(C)CC[C@H](O)C[C@@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hippospongia communis (#119431)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
187935
PubChem CID
14163205

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 462.31
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.58
Molar Refractivity 125.55

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Updated at
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