Structure Database (LMSD)

Common Name
Schottenol
Systematic Name
Stigmast-7-en-3β-ol
Synonyms
LM ID
LMST01040133
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

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
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

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

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