LIPID MAPS

Structure Database (LMSD)

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Common Name

(25R)-12beta-acetyl-17alpha-hydroxyspirost-4-en-3-one

Systematic Name

(25R)-3-oxo-12β-acetoxy-spirost-5-en-17α-ol

Synonyms

LM ID

LMST01080099

Formula

C₂₉H₄₂O₆

Exact Mass

Calculate m/z

486.29814

Sum Composition

ST 29:5;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

HHCVYWVYZQZTGU-KFRJKGBGSA-N

InChi (Click to copy)

InChI=1S/C29H42O6/c1-16-8-11-28(33-15-16)17(2)29(32)25(35-28)14-23-21-7-6-19-12-20(31)9-10-26(19,4)22(21)13-24(27(23,29)5)34-18(3)30/h12,16-17,21-25,32H,6-11,13-15H2,1-5H3/t16-,17-,21-,22+,23+,24-,25+,26+,27-,28-,29-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@@H](OC(=O)C)[C@]4(C)[C@@]5(O)[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1)CC[C@@]([H])(C)CO6)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Asparagus racemosus (#272846)

Magnoliopsida (#3398)

Spirosteroids and α-glucosidase inhibitory norlignans from Asparagus racemosus Willd. roots.,
Phytochemistry, 2020

Pubmed ID: 32562917

Other Databases

PubChem CID

21575012

Calculated Physicochemical Properties

Heavy Atoms 35

Rings 6

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 480.92

Topological Polar Surface Area 86.20

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 6

logP 6.01

Molar Refractivity 131.64

Admin

Created at

3rd Nov 2020

Updated at