Structure Database (LMSD)

H HO
Systematic Name
27-Nor-4α-methyl-5α-ergosta-8(14),22-dien-3β-ol
Synonyms
LM ID
LMST01030137
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Sum Composition
ST 28:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MRUKWXSBMFXKSZ-WKXXOVAESA-N
InChi (Click to copy)
InChI=1S/C28H46O/c1-7-18(2)8-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8-9,18-20,22-23,25-26,29H,7,10-17H2,1-6H3/b9-8+/t18?,19?,20-,22+,23-,25?,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C3CC[C@]4(C(=C3CC[C@@]2([H])[C@H](C)[C@H]1O)CC[C@@H]4C(C)/C=C/C(C)CC)C)C

References

Other Databases

CHEBI ID
172994
PubChem CID
42608401

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 124.09

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Created at
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Updated at
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