LIPID MAPS

Structure Database (LMSD)

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Common Name

Asparacemosone C

Systematic Name

(25R)-3,12-dioxo-spirost-5-en-17α-ol

Synonyms

LM ID

LMST01080097

Formula

C₂₇H₃₈O₅

Exact Mass

Calculate m/z

442.271925

Sum Composition

ST 27:5;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

PACPOYSVECHBQW-WWIOUMQDSA-N

InChi (Click to copy)

InChI=1S/C27H38O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-21,23,30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC(=O)[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

Other Databases

PubChem CID

171119329

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 6

Aromatic Rings 0

Rotatable Bonds 0

Van der Waals Molecular Volume 437.53

Topological Polar Surface Area 76.97

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 5

logP 5.36

Molar Refractivity 120.58

Admin

Created at

3rd Nov 2020

Updated at