Structure Database (LMSD)

Common Name
4''''-Acetylsagittatin A
Systematic Name
Synonyms
  • Kaempferol 3-xylosyl(1->2)rhamnoside-7-(4''-acetylrhamnoside)
LM ID
LMPK12111969
Formula
C34H40O19
Exact Mass
Calculate m/z
752.216385
Status
Active
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)
RPDNKMCDJHBQTM-NLOCSJTESA-N
InChi (Click to copy)
InChI=1S/C34H40O19/c1-11-21(39)24(42)31(53-32-26(44)22(40)18(38)10-46-32)34(47-11)52-30-23(41)20-17(37)8-16(9-19(20)51-29(30)14-4-6-15(36)7-5-14)50-33-27(45)25(43)28(12(2)48-33)49-13(3)35/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18+,21-,22-,24+,25-,26+,27+,28-,31+,32-,33-,34-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0135
PubChem CID
10652650

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 633.15
Topological Polar Surface Area 300.17
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 3.51
Molar Refractivity 181.16

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Created at
-
Updated at
7th Jan 2022