Structure Database (LMSD)

Common Name
Laricitrin 3-rutinoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112474
Formula
C34H42O22
Exact Mass
Calculate m/z
802.21678
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
OKKLDYKZUSTYOZ-QZSAAOEHSA-N
InChi (Click to copy)
InChI=1S/C34H42O22/c1-9-19(38)24(43)27(46)32(51-9)50-8-17-22(41)26(45)29(48)34(55-17)56-31-23(42)18-12(36)5-11(52-33-28(47)25(44)21(40)16(7-35)54-33)6-14(18)53-30(31)10-3-13(37)20(39)15(4-10)49-2/h3-6,9,16-17,19,21-22,24-29,32-41,43-48H,7-8H2,1-2H3/t9-,16+,17+,19-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=C(O)C=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@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAHGL0004
PubChem CID
101673967

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 662.16
Topological Polar Surface Area 364.02
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 1.56
Molar Refractivity 188.25

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Created at
-
Updated at
24th Sep 2021