Structure Database (LMSD)

HO H H H H H H
Systematic Name
23S-methyl-5α-ergostan-3β-ol
Synonyms
LM ID
LMST01031074
Formula
C29H52O
Exact Mass
Calculate m/z
416.401815
Sum Composition
ST 29:0;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)
KTGGCSVZUGUIFS-GNFRWFFXSA-N
InChi (Click to copy)
InChI=1S/C29H52O/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/h18-27,30H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28-,29+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@H](C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bugula neritina (#10212)
Gymnolaemata (#10206)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
52931366

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 469.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.25
Molar Refractivity 128.68

Admin

Created at
-
Updated at
27th May 2021