Structure Database (LMSD)

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
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

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

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

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
18th Feb 2022