Structure Database (LMSD)

Common Name
Isoorientin 6''-O-alpha-L-arabinoside
Systematic Name
Synonyms
LM ID
LMPK12110483
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
OBBCHAQRWPNBEC-CCXXTZDOSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-9-2-1-8(3-10(9)28)14-4-11(29)17-15(40-14)5-12(30)18(21(17)34)25-23(36)22(35)20(33)16(41-25)7-39-26-24(37)19(32)13(31)6-38-26/h1-5,13,16,19-20,22-28,30-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24+,25-,26-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)O1

Other Databases

METABOLOMICS ID
FL3FACCS0015
PubChem CID
101423634

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.02
Molar Refractivity 139.11

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Created at
-
Updated at
3rd Nov 2021