Structure Database (LMSD)

Common Name
Laricitrin 3-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12112472
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
IEPKWJCBNGNVDF-WQIPHUEGSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-8-17(32)21(36)23(38)27(42-8)41-7-15-19(34)22(37)24(39)28(44-15)45-26-20(35)16-11(30)5-10(29)6-13(16)43-25(26)9-3-12(31)18(33)14(4-9)40-2/h3-6,8,15,17,19,21-24,27-34,36-39H,7H2,1-2H3/t8-,15+,17-,19+,21+,22-,23+,24+,27+,28-/m0/s1
SMILES (Click to copy)
C1(O)=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
FL5FAHGL0002
PubChem CID
101682255

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 2.37
Molar Refractivity 152.47

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Created at
-
Updated at
24th Sep 2021