Structure Database (LMSD)

HO H H H H H
Common Name
Stelliferasterol
Systematic Name
26-methylstigmasta-5,25E-dien-3β-ol
Synonyms
LM ID
LMST01031041
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;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)
VXPPHQIHBBYPMQ-DPPABISVSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h7,11,21-22,24-28,31H,8-10,12-19H2,1-6H3/b20-7+/t21-,22-,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)CC[C@@H](CC)/C(=C/C)/C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Jaspis (#1336932)
Demospongiae (#6042)
Minor and Trace Sterols in Marine Invertebrates. 8.1 Isolation, Structure Elucidation, and Partial Synthesis of Two Novel Sterols—Stelliferasterol and Isostelliferasterol,
J Am Chem Soc, 1978

Other Databases

PubChem CID
14102026

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.62
Molar Refractivity 133.32

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Created at
-
Updated at
30th Sep 2021