Structure Database (LMSD)

Common Name
Mearnsetin 3,7-dirhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112502
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
RGWKAEPSNVHPMO-LZVVBHCVSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-8-17(32)20(35)22(37)27(40-8)42-11-6-12(29)16-15(7-11)43-24(10-4-13(30)25(39-3)14(31)5-10)26(19(16)34)44-28-23(38)21(36)18(33)9(2)41-28/h4-9,17-18,20-23,27-33,35-38H,1-3H3/t8-,9-,17-,18-,20+,21+,22+,23+,27-,28-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(OC)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAJGS0002
PubChem CID
102153714

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.76
Molar Refractivity 150.66

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Created at
-
Updated at
1st Dec 2021