Structure Database (LMSD)

Common Name
22S-hydroxyisofucosterol
Systematic Name
24Z-ethylidene-cholest-5-en-3β,22S-diol
Synonyms
LM ID
LMST01040196
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Insights into the function and evolution of P450s in plant steroid metabolism.,
Phytochemistry, 2009
Pubmed ID: 19818976

String Representations

InChiKey (Click to copy)
IYBGBNAVLWUPQU-YFTYSLQTSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h7-8,18-19,22-27,30-31H,9-17H2,1-6H3/b20-7-/t19-,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@@H](O)C/C(=C/C)/C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
173031
PubChem CID
52931404

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 473.12
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 130.61

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Created at
-
Updated at
11th Jun 2021