LIPID MAPS

Structure Database (LMSD)

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Common Name

Superecdysone C

Systematic Name

(20S,22R)-3β-(2'R-hydroxypropionyl)-14α,22R,25-trihydroxy-5β-cholest-7-en-6-one

Synonyms

3-O-lactoyl 2-deoxyecdysone

LM ID

LMST01010591

Formula

C₃₀H₄₈O₇

Exact Mass

Calculate m/z

520.340005

Sum Composition

ST 30:3;O7

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Dianthus superbus (#288950)

Magnoliopsida (#3398)

Phytoecdysteroids from Dianthus superbus L.: Structures and anti-neuroinflammatory evaluation.,
Phytochemistry, 2023

Pubmed ID: 37178942

String Representations

InChiKey (Click to copy)

RVQVECCCPSRBDE-WSHDKTOZSA-N

InChi (Click to copy)

InChI=1S/C30H48O7/c1-17(24(32)10-11-27(3,4)35)20-9-14-30(36)22-16-25(33)23-15-19(37-26(34)18(2)31)7-12-28(23,5)21(22)8-13-29(20,30)6/h16-21,23-24,31-32,35-36H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,23-,24+,28+,29+,30+/m0/s1

SMILES (Click to copy)

O([C@@H]1C[C@@]2([C@@]([C@@]3(C([C@]4([C@](CC3)([C@@](CC4)([H])[C@@H]([C@@H](CCC(C)(C)O)O)C)C)O)=CC2=O)[H])(CC1)C)[H])C(=O)[C@H](O)C

Other Databases

PubChem CID

171117798

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 4

Aromatic Rings

Rotatable Bonds 8

Van der Waals Molecular Volume 531.73

Topological Polar Surface Area 124.29

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 5.13

Molar Refractivity 141.87

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Created at

4th Oct 2023

Updated at