Structure Database (LMSD)

Common Name
Orientin 2''-O-xyloside-6''-ferulate
Systematic Name
Synonyms
LM ID
LMPK12110513
Formula
C36H36O18
Exact Mass
Calculate m/z
756.19017
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)
UUPRXDTUNKUSFL-IRVFRRKGSA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c1-49-24-8-14(2-5-17(24)38)3-7-26(44)50-13-25-30(46)31(47)35(54-36-32(48)29(45)22(43)12-51-36)34(53-25)28-20(41)10-19(40)27-21(42)11-23(52-33(27)28)15-4-6-16(37)18(39)9-15/h2-11,22,25,29-32,34-41,43,45-48H,12-13H2,1H3/b7-3+/t22-,25-,29+,30-,31+,32-,34+,35-,36+/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)[C@H](C2=C(O)C=C(O)C3C(=O)C=C(C4C=C(O)C(O)=CC=4)OC=32)O1)(/C=C/C1C=CC(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL3FACCS0045
PubChem CID
44257950

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 637.50
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 4.00
Molar Refractivity 186.68

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Created at
-
Updated at
30th Sep 2021