Structure Database (LMSD)

OH O HO HO OH O HO O O O O HO O O O OH O O OH O O
Common Name
Sempervirenoside A
Systematic Name
Synonyms
LM ID
LMPK12112023
Formula
C42H52O21
Exact Mass
Calculate m/z
892.300115
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
NKJJMKATLZNGPP-WDMHTFTOSA-N
InChi (Click to copy)
InChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,46-48,50-53H,12,14-15H2,1-6H3/t17-,24+,26+,28+,30-,31+,32+,33+,34-,37-,39-,40-,41+,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](OC(=O)C)[C@H](O)CO4)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Epimedium sempervirens (#253615)
Magnoliopsida (#3398)
A Novel Flavonol Glycoside in the Leaves of Epimedium sempervirens,
Chem Pharm Bull, 1989

Other Databases

METABOLOMICS ID
FL5FABGI0021
PubChem CID
44259074

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 6
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 783.85
Topological Polar Surface Area 315.47
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 21
logP 5.15
Molar Refractivity 220.63

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Created at
-
Updated at
5th Jan 2022