Structure Database (LMSD)

Common Name
Nevadensin 5-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12111439
Formula
C30H36O17
Exact Mass
Calculate m/z
668.195255
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)
PDOZWYOOYIYRHV-VQTCWHLBSA-N
InChi (Click to copy)
InChI=1S/C30H36O17/c1-40-12-6-4-11(5-7-12)14-8-13(32)17-25(44-14)27(41-2)24(39)28(42-3)26(17)47-30-23(38)21(36)19(34)16(46-30)10-43-29-22(37)20(35)18(33)15(9-31)45-29/h4-8,15-16,18-23,29-31,33-39H,9-10H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,29-,30+/m1/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=CC(=O)C2C(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](CO)O4)O3)=C(OC)C(O)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL3FGAGS0004
PubChem CID
101992987

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 561.37
Topological Polar Surface Area 260.80
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.53
Molar Refractivity 162.48

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Created at
-
Updated at
21st Sep 2021