Structure Database (LMSD)

Common Name
Limocitrin 3-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12113191
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
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)
SCMBTGLLYCNHPV-GSRPHVBRSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-9-17(33)20(36)22(38)28(43-9)42-8-15-18(34)21(37)23(39)29(44-15)46-27-19(35)16-12(31)7-13(32)25(41-3)26(16)45-24(27)10-4-5-11(30)14(6-10)40-2/h4-7,9,15,17-18,20-23,28-34,36-39H,8H2,1-3H3/t9-,15+,17-,18+,20+,21-,22+,23+,28+,29-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(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@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGL0012
PubChem CID
44715594

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 271.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.67
Molar Refractivity 157.35

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Created at
-
Updated at
24th Sep 2021