Structure Database (LMSD)

Common Name
Sempervirenoside B
Systematic Name
Synonyms
LM ID
LMPK12112022
Formula
C40H50O20
Exact Mass
Calculate m/z
850.28955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OQCRMRUPRKFSAM-GETFWPBLSA-N
InChi (Click to copy)
InChI=1S/C40H50O20/c1-15(2)6-11-20-23(56-39-31(50)29(48)27(46)24(13-41)57-39)12-21(43)25-28(47)36(34(58-35(20)25)18-7-9-19(52-5)10-8-18)60-40-32(51)37(33(16(3)54-40)55-17(4)42)59-38-30(49)26(45)22(44)14-53-38/h6-10,12,16,22,24,26-27,29-33,37-41,43-46,48-51H,11,13-14H2,1-5H3/t16-,22+,24+,26-,27+,29-,30+,31+,32+,33-,37-,38-,39+,40-/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](O)[C@H](O)CO4)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0020
PubChem CID
44259073

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 6
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 743.10
Topological Polar Surface Area 309.40
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 20
logP 4.58
Molar Refractivity 211.08

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Created at
-
Updated at
5th Jan 2022