LIPID MAPS

Structure Database (LMSD)

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Common Name

Stigmasta-5-ene-3beta,7alpha,22alpha-triol

Systematic Name

Stigmast-5-ene-3β,7α,22R-triol

Synonyms

LM ID

LMST01040303

Formula

C₂₉H₅₀O₃

Exact Mass

Calculate m/z

446.375995

Sum Composition

ST 29:1;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Verbena litoralis (#443384)

Magnoliopsida (#3398)

Sterol and triterpenoid constituents of Verbena littoralis with NGF-potentiating activity.,
J Nat Prod, 2003

Pubmed ID: 12762811

String Representations

InChiKey (Click to copy)

NZSAHCYFUVNLPX-VYNSOXFUSA-N

InChi (Click to copy)

InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25+,26+,27-,28-,29+/m0/s1

SMILES (Click to copy)

[C@@H]([C@]1([H])[C@@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@H](O)CC4=C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)(C)[C@H](O)C[C@@H](CC)C(C)C

Other Databases

PubChem CID

11004815

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 484.55

Topological Polar Surface Area 60.69

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 3

logP 6.83

Molar Refractivity 132.53

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Created at

8th Oct 2024

Updated at