Structure Database (LMSD)

Common Name
5alpha-ergosta-7,22-diene-3beta,5-diol
Systematic Name
5α-ergosta-7,22-diene-3β,5-diol
Synonyms
  • 5alpha-Ergosta-7,22-diene-3beta,5-diol
  • 5alpha-ergosta-7,22-diene-3beta,5-diol
LM ID
LMST01031014
Formula
C28H46O2
Exact Mass
Calculate m/z
414.34978
Sum Composition
ST 28:2;O2
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)
KKCUYJKFHVZXJO-AWKCEKCTSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@]13[H]

Other Databases

KEGG ID
C04416
CHEBI ID
17938
PubChem CID
5280675
SwissLipids ID
SLM:000000462

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 455.82
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.10
Molar Refractivity 125.99

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Created at
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Updated at
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