Structure Database (LMSD)

Common Name
Molludistin 2''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110983
Formula
C27H30O13
Exact Mass
Calculate m/z
562.168645
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)
JNFIIHAPWGTZJC-IPIUFPJHSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3/t10-,15-,20-,21-,22+,23+,25-,26+,27-/m0/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCACS0014
PubChem CID
44258327

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 474.31
Topological Polar Surface Area 212.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.36
Molar Refractivity 140.43

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Created at
-
Updated at
27th Sep 2021