LIPID MAPS

Structure Database (LMSD)

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Common Name

Stigmasta-5-ene-3beta,4beta,7alpha,22alpha-tetraol

Systematic Name

Stigmast-5-ene-3β,4β,7α,22R-tetraol

Synonyms

LM ID

LMST01040304

Formula

C₂₉H₅₀O₄

Exact Mass

Calculate m/z

462.37091

Sum Composition

ST 29:1;O4

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)

FWYCPLNBQGHPTR-DSPGLNSMSA-N

InChi (Click to copy)

InChI=1S/C29H50O4/c1-7-18(16(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3/t17-,18+,19+,20-,21-,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)[C@H](O)C4=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

21629646

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 493.34

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 6.08

Molar Refractivity 134.43

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Created at

8th Oct 2024

Updated at