Structure Database (LMSD)

Common Name
Isoorientin 4'-O-glucoside-2''-(4-glucosyloxy-2,5-dihydroxycinnamante)
Systematic Name
Synonyms
LM ID
LMPK12110628
Formula
C42H46O25
Exact Mass
Calculate m/z
950.232825
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)
HGFRUSQRTBSHDZ-OCILWFMMSA-N
InChi (Click to copy)
InChI=1S/C42H46O25/c43-10-24-32(54)36(58)40(67-27(51)4-2-13-5-17(48)22(7-15(13)46)64-42-38(60)35(57)31(53)26(12-45)66-42)39(62-24)29-19(50)9-23-28(33(29)55)18(49)8-21(61-23)14-1-3-20(16(47)6-14)63-41-37(59)34(56)30(52)25(11-44)65-41/h1-9,24-26,30-32,34-48,50,52-60H,10-12H2/b4-2+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C2C(=O)C=C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)OC=2C=C1O)(/C=C/C1C(O)=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C=1)=O

Other Databases

METABOLOMICS ID
FL3FACDS0020
PubChem CID
44258052

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 790.47
Topological Polar Surface Area 432.55
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 25
logP 1.89
Molar Refractivity 225.85

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Created at
-
Updated at
3rd Nov 2021