Structure Database (LMSD)

HO H H H H
Systematic Name
4α,23,24-Trimethyl-5α-cholestan-3β-ol
Synonyms
LM ID
LMST01030148
Formula
C30H54O
Exact Mass
Calculate m/z
430.417465
Sum Composition
ST 30:0;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)
FJAPTEJQNSKSOD-OKGZQAMHSA-N
InChi (Click to copy)
InChI=1S/C30H54O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h18-28,31H,9-17H2,1-8H3/t19?,20?,21?,22-,23-,24+,25-,26-,27-,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])CC[C@@]4([C@H](CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@H](C)[C@H]1O)C(C)CC(C)C(C)C(C)C)C)C

References

Reference
Netherlands Institute for Sea Research (NIOZ) MBT database
Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cachonina hallii (#1169022)
Dinophyceae (#2864)
No citation found

Other Databases

PubChem CID
42608411

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 486.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.49
Molar Refractivity 133.23

Admin

Created at
-
Updated at
22nd Jul 2022