Structure Database (LMSD)

Common Name
Laricitrin 3,7,5'-triglucoside
Systematic Name
Synonyms
LM ID
LMPK12112475
Formula
C34H42O23
Exact Mass
Calculate m/z
818.211695
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)
POYUZVAGWZVXKD-XMBXLFOZSA-N
InChi (Click to copy)
InChI=1S/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3/t15-,16-,17-,20-,21-,22-,24+,25+,26+,27-,28-,29-,32-,33-,34+/m1/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@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAHGL0005
PubChem CID
101138856

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 670.95
Topological Polar Surface Area 384.25
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 0.47
Molar Refractivity 190.25

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Created at
-
Updated at
2nd Dec 2021