Structure Database (LMSD)

Common Name
Kaempferol 3-laminaribioside-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111760
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KJVPFRSUACPKED-IQPIGVETSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-19(38)23(42)25(44)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)30(22(18)41)53-33-27(46)29(21(40)17(9-35)51-33)52-32-26(45)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25+,26+,27+,29-,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=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0038
PubChem CID
44258832

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.85
Molar Refractivity 180.03

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Created at
-
Updated at
19th Oct 2021