Structure Database (LMSD)

Common Name
Catechin 3-O-rutinoside
Systematic Name
(2R,3S)-3,5,7,3'4'-Pentahydroxyflavan 3-O-rhamnosyl-(1->6)-glucoside
Synonyms
LM ID
LMPK12020053
Formula
C27H34O15
Exact Mass
Calculate m/z
598.189776
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Quercus marilandica (#478951)
Magnoliopsida (#3398)
Flavan and procyanidin glycosides from the bark of blackjack oak,
Phytochemistry, 1994

String Representations

InChiKey (Click to copy)
PKKUTJOKYCMKKA-RPOZNQEGSA-N
InChi (Click to copy)
InChI=1S/C27H34O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-6,9,17-37H,7-8H2,1H3/t9-,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63ACGS0008
PubChem CID
44257079

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 508.07
Topological Polar Surface Area 254.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 1.66
Molar Refractivity 142.60

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Created at
-
Updated at
18th May 2025