Structure Database (LMSD)

OH H H HO H H
Common Name
Cholesta-5,7-diene-1,3-diol
Systematic Name
cholesta-5,7-diene-1α,3β-diol
Synonyms
LM ID
LMST01010122
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Sum Composition
ST 27:2;O2
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)
PJEIBQWLLDBCCO-FDUUVPPLSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9-10,17-18,20,22-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,22-,23+,24+,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]([C@]([H])(C)CCCC(C)C)([H])CC[C@@]4([H])C3=CC=C2C[C@H]1O

References

Other Databases

CHEBI ID
166792
PubChem CID
193829

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 438.52
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.85
Molar Refractivity 121.44

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Created at
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Updated at
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