Structure Database (LMSD)

Common Name
Tomentin 6,4'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12112922
Formula
C29H34O18
Exact Mass
Calculate m/z
670.17452
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
UCUKHAYJFKBLBM-JZSCMRTJSA-N
InChi (Click to copy)
InChI=1S/C29H34O18/c1-41-13-6-12-16(19(35)26(13)47-29-24(40)22(38)18(34)15(8-31)46-29)20(36)27(42-2)25(43-12)9-3-4-11(10(32)5-9)44-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,21+,22+,23-,24-,28-,29+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL5FECGS0018
PubChem CID
44259812

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 552.86
Topological Polar Surface Area 292.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.58
Molar Refractivity 159.35

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Created at
-
Updated at
1st Dec 2021