Structure Database (LMSD)

H HO H H
Systematic Name
4α,14α-dimethyl-5α-cholest-9(11)-en-3β-ol
Synonyms
LM ID
LMST01010331
Formula
C29H50O
Exact Mass
Calculate m/z
414.386165
Sum Composition
ST 29:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
SZCKXGWHINUNKB-HFLFDJIOSA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h14,19-23,25-26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23+,25?,26+,27+,28-,29+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4(C)C3CC[C@@]2([H])[C@H](C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Psolus fabricii (#36324)
Holothuroidea (#7705)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
52931341

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 128.73

Admin

Created at
-
Updated at
-