LIPID MAPS

Structure Database (LMSD)

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Common Name

Aspacoside E

Systematic Name

5β-pregn-20-ene-3,16-diol-22-one 3-O-α-l-rhamnopyranosyl-(1-2)-β-d-glucopyranoside

Synonyms

LM ID

LMST02030248

Formula

C₃₄H₅₂O₁₂

Exact Mass

Calculate m/z

652.34588

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IRTPXEYJPYKKEJ-FGQVTRTDSA-N

InChi (Click to copy)

InChI=1S/C34H52O12/c1-14-23-21(44-30(14)41)12-20-18-6-5-16-11-17(7-9-33(16,3)19(18)8-10-34(20,23)4)43-32-29(27(39)25(37)22(13-35)45-32)46-31-28(40)26(38)24(36)15(2)42-31/h15-29,31-32,35-40H,1,5-13H2,2-4H3/t15-,16+,17-,18+,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,31-,32+,33-,34-/m0/s1

SMILES (Click to copy)

[C@]12(CC[C@]3([H])C[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)[C@@H](O)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]3([H])C(=C)C(=O)O[C@@]3([H])C[C@@]21[H])[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Asparagus cochinchinensis (#100514)

Magnoliopsida (#3398)

C21, C22 pregnane glycosides and cytotoxic C₂₇ spriostanol steroids from Asparagus cochinchinesis.,
Steroids, 2021

Pubmed ID: 34102197

Other Databases

PubChem CID

171119326

Calculated Physicochemical Properties

Heavy Atoms 46

Rings 7

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 610.44

Topological Polar Surface Area 190.81

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 12

logP 4.50

Molar Refractivity 166.12

Admin

Created at

15th Jun 2021

Updated at