LIPID MAPS

Structure Database (LMSD)

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Common Name

Recurvataside

Systematic Name

3β-glucopyranosyloxy-olean-13(18)-en-28-oic acid, 28 β-D-glucopyranosyl ester

Synonyms

LM ID

LMPR0106150058

Formula

C₄₂H₆₈O₁₃

Exact Mass

Calculate m/z

780.465995

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GQXGMBMUZLDWAA-BOJZCLGQSA-N

InChi (Click to copy)

InChI=1S/C42H68O13/c1-37(2)14-16-42(36(51)55-35-33(50)31(48)29(46)24(20-44)53-35)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)28(45)23(19-43)52-34/h23-35,43-50H,8-20H2,1-7H3/t23-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41-,42+/m1/s1

SMILES (Click to copy)

[C@@]12([C@]3(C)CC[C@]4(C(=O)O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C(CC(C)(C)CC4)=C3CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)CC1)CC2)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mussaenda (#43523)

Magnoliopsida (#3398)

Recurvataside, a new saponin from aerial parts of Mussaenda recurvata,
Nat Prod Res, 2022

Pubmed ID: 35176920

Other Databases

PubChem CID

171121048

Calculated Physicochemical Properties

Heavy Atoms 55

Rings 7

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 757.63

Topological Polar Surface Area 219.97

Hydrogen Bond Donors 8

Hydrogen Bond Acceptors 13

logP 6.18

Molar Refractivity 204.22

Admin

Created at

18th Feb 2022

Updated at