Structure Database (LMSD)

Common Name
Dehydroergosterol
Systematic Name
Ergosta-5,7,9(11),22-tetraen-3β-ol
Synonyms
LM ID
LMST01031023
Formula
C28H42O
Exact Mass
Calculate m/z
394.323565
Sum Composition
ST 28:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
QSVJYFLQYMVBDR-CMNOFMQQSA-N
InChi (Click to copy)
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])C3=CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
64762
PubChem CID
6436660
Cayman ID
19709

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 441.75
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.54
Molar Refractivity 123.97

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Created at
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Updated at
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