Structure Database (LMSD)

Common Name
Schottenol
Systematic Name
Stigmast-7-en-3β-ol
Synonyms
LM ID
LMST01040133
Status
Active
Exact Mass
Calculate m/z
414.386165
Formula
C29H50O
Abbrev
ST 29:1;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]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
YSKVBPGQYRAUQO-UZSYLJJSSA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/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)CC[C@@]4([H])C3=CC[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lophocereus schottii (#153875)
Magnoliopsida (#3398)
The Neutral Constituents of the Cactus Lophocereus schottii. The Structure of Lophenol--4α-Methyl-Δ7-cholesten-3β-ol--A Link in Sterol Biogenesis,
J Am Chem Soc, 1958

Other Databases

KEGG ID
C08839
CHEBI ID
9049
LIPIDBANK ID
SST9100
PubChem CID
441837

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
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

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Created at
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Updated at
26th Jan 2022