Structure Database (LMSD)

Common Name
Delta 8,14 -Sterol
Systematic Name
4α-methyl-5α-ergosta-8,14,24(28)-trien-3β-ol
Synonyms
LM ID
LMST01031020
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Sum Composition
ST 29:3;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)
HLAWVOWADPNAGN-BAHZUFOISA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@H](C)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC=C21

Other Databases

KEGG ID
C11508
HMDB ID
HMDB0006928
CHEBI ID
30109
PubChem CID
443237
SwissLipids ID
SLM:000390124

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.69
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.15
Molar Refractivity 128.68

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Created at
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Updated at
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