Structure Database (LMSD)

Common Name
Nevadensin 7-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12111440
Formula
C30H36O16
Exact Mass
Calculate m/z
652.20034
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)
PAOUJIVFERPFRF-YCRQXRHGSA-N
InChi (Click to copy)
InChI=1S/C30H36O16/c1-11-18(32)21(35)23(37)29(43-11)42-10-16-19(33)22(36)24(38)30(45-16)46-28-26(40-3)20(34)17-14(31)9-15(44-25(17)27(28)41-4)12-5-7-13(39-2)8-6-12/h5-9,11,16,18-19,21-24,29-30,32-38H,10H2,1-4H3/t11-,16+,18-,19+,21+,22-,23+,24+,29+,30-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=CC(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL3FGAGS0005
PubChem CID
102316590

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 552.58
Topological Polar Surface Area 240.57
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 3.27
Molar Refractivity 160.58

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Created at
-
Updated at
13th Sep 2021