Structure Database (LMSD)

Common Name
Isorhamnetin 3-apiosyl-(1->6)-glucoside-7-rhamnoside
Systematic Name
3,5,7,4'-Tetrahydroxy-3'-methoxyflavone 3-apiosyl-(1->6)-glucoside-7-rhamnoside
Synonyms
LM ID
LMPK12112351
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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
Viscum album (#3972)
Magnoliopsida (#3398)
Studies on the Constituents of the European Mistletoe, Viscum album L. II,
Chem Pharm Bull, 1988
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
IMCHSJLXDHJNGT-RAYRWUAXSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-11-20(37)23(40)25(42)30(49-11)50-13-6-15(36)19-17(7-13)51-27(12-3-4-14(35)16(5-12)46-2)28(22(19)39)53-31-26(43)24(41)21(38)18(52-31)8-47-32-29(44)33(45,9-34)10-48-32/h3-7,11,18,20-21,23-26,29-32,34-38,40-45H,8-10H2,1-2H3/t11-,18+,20-,21+,23+,24-,25+,26+,29-,30-,31-,32+,33+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@](CO)(O)CO4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0023
PubChem CID
21629876

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 323.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 2.21
Molar Refractivity 180.06

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Created at
-
Updated at
17th Jun 2024