LIPID MAPS

Structure Database (LMSD)

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Common Name

5beta-hydroxy-rubrosterone

Systematic Name

2β,3β,5β,14α-tetrahydroxy-androst-7-en-6,17-dione

Synonyms

LM ID

LMST02020146

Formula

C₁₉H₂₆O₆

Exact Mass

Calculate m/z

350.17294

Sum Composition

ST 19:3;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

OEJRYBSXPXGVNX-LWZFRQFWSA-N

InChi (Click to copy)

InChI=1S/C19H26O6/c1-16-5-3-10-11(18(16,24)6-4-14(16)22)7-15(23)19(25)9-13(21)12(20)8-17(10,19)2/h7,10,12-13,20-21,24-25H,3-6,8-9H2,1-2H3/t10-,12-,13+,16+,17+,18+,19+/m0/s1

SMILES (Click to copy)

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

101642416

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 4

Aromatic Rings

Rotatable Bonds

Van der Waals Molecular Volume 332.64

Topological Polar Surface Area 115.06

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 1.40

Molar Refractivity 89.46

Admin

Created at

10th Jan 2024

Updated at