LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Antiaroside B

Systematic Name

3β-O-(β-d-glucosyl-(1-4)-α-l-rhamnosyl)-14β,19-dihydroxy-5β-card-20(22)-enolide

Synonyms

LM ID

LMST01120038

Formula

C₃₅H₅₄O₁₄

Exact Mass

Calculate m/z

698.35136

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

OFSZOCPGPLMCBG-RCJHNZBJSA-N

InChi (Click to copy)

InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-/m0/s1

SMILES (Click to copy)

O([C@@H]1C[C@@]2([C@](CC1)([C@@]1([C@@](CC2)([C@@]2([C@](CC1)([C@](CC2)(C1COC(C=1)=O)[H])C)O)[H])[H])CO)[H])[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](C)O1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Antiaris toxicaria (#241857)

Magnoliopsida (#3398)

Cardiac glycosides from Antiaris toxicaria with potent cardiotonic activity.,
J Nat Prod, 2010

Pubmed ID: 20553004

Other Databases

PubChem CID

46872577

Calculated Physicochemical Properties

Heavy Atoms 49

Rings 7

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 645.32

Topological Polar Surface Area 231.27

Hydrogen Bond Donors 8

Hydrogen Bond Acceptors 14

logP 3.54

Molar Refractivity 174.61

Admin

Created at

17th Dec 2021

Updated at