Structure Database (LMSD)

Common Name
Patuletin 3-rhamnoside-7-(2'''-acetylrhamnoside)
Systematic Name
Kalambroside B
Synonyms
LM ID
LMPK12112946
Formula
C30H34O17
Exact Mass
Calculate m/z
666.179605
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)
ORIAJDVKRTWESC-VWMIEOSCSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-9-18(34)22(38)24(40)29(42-9)47-27-21(37)17-15(45-25(27)12-5-6-13(32)14(33)7-12)8-16(26(41-4)20(17)36)46-30-28(44-11(3)31)23(39)19(35)10(2)43-30/h5-10,18-19,22-24,28-30,32-36,38-40H,1-4H3/t9-,10-,18-,19-,22+,23+,24+,28+,29-,30-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0042
PubChem CID
10258886

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 558.73
Topological Polar Surface Area 268.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 3.33
Molar Refractivity 160.21

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Created at
-
Updated at
21st Dec 2021