LIPID MAPS

Structure Database (LMSD)

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Common Name

20-hydroxyecdysone 2,22-diacetate

Systematic Name

2β, 22-diacetoxy-3β,14α,20,25-tetrahydroxy-5β-cholest-7-en-6-one

Synonyms

LM ID

LMST01010614

Formula

C₃₁H₄₈O₉

Exact Mass

Calculate m/z

564.329835

Sum Composition

ST 31:4;O9

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

HQRLMIKTLOTLSQ-ZEUSBXCESA-N

InChi (Click to copy)

InChI=1S/C31H48O9/c1-17(32)39-24-16-28(5)19-8-12-29(6)25(30(7,37)26(40-18(2)33)10-11-27(3,4)36)9-13-31(29,38)20(19)14-22(34)21(28)15-23(24)35/h14,19,21,23-26,35-38H,8-13,15-16H2,1-7H3/t19-,21-,23+,24-,25-,26+,28+,29+,30+,31+/m0/s1

SMILES (Click to copy)

C12=CC([C@]3([H])C[C@@H](O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](OC(=O)C)CCC(O)(C)C)[H])=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Serratula tinctoria (#65004)

Magnoliopsida (#3398)

New Ecdysteroids from Serratula tinctoria.,
Planta Med, 1992

Pubmed ID: 17226485

Other Databases

PubChem CID

101642417

Calculated Physicochemical Properties

Heavy Atoms 40

Rings 4

Aromatic Rings

Rotatable Bonds 9

Van der Waals Molecular Volume 563.97

Topological Polar Surface Area 150.59

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 9

logP 4.71

Molar Refractivity 148.77

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Created at

10th Jan 2024

Updated at