Structure Database (LMSD)

Systematic Name
23-demethyl-4α-methyl-5α-gorgostan-3β-ol
Synonyms
LM ID
LMST01060013
Status
Active
Exact Mass
Calculate m/z
428.401815
Formula
C30H52O
Abbrev
ST 30:1;O
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

String Representations

InChiKey (Click to copy)
VIFDEEMUSKCPJQ-WIQPDEQSSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-17(2)18(3)22-16-23(22)19(4)24-10-11-26-21-8-9-25-20(5)28(31)13-15-30(25,7)27(21)12-14-29(24,26)6/h17-28,31H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@@H]5[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@H](C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phallusia nigra (#569429)
Ascidiacea (#7713)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
173044
PubChem CID
52931418

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 474.55
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.10
Molar Refractivity 131.05

Admin

Created at
-
Updated at
-