Structure Database (LMSD)

H H H HO H H
Common Name
4alpha-demethyldinosterol
Systematic Name
23-methyl-ergosta-5,22E-dien-3β-ol
Synonyms
  • 22-dehydro-23,24-dimethylcholesterol
  • 22-dehydro-23,24R-dimethylcholesterol
  • 23,24R-dimethyl-cholesta-5,22E-dien-3beta-ol
LM ID
LMST01031051
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;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)
SXOOOXJHQQTJJY-UCUGPCMVSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,16,18,20-21,23-27,30H,9-15,17H2,1-7H3/b19-16+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C(\C)/[C@H](C)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hymenomonas (#418936)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
13870257

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.09
Molar Refractivity 128.63

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Updated at
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