Structure Database (LMSD)

Common Name
Orientin 2'',6''-diacetate
Systematic Name
Synonyms
LM ID
LMPK12110479
Formula
C25H24O13
Exact Mass
Calculate m/z
532.121695
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)
IOPSQVHEVILLRN-LNWLOANASA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3/t18-,21-,22+,24+,25-/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACCS0011
PubChem CID
14681457

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 446.79
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.27
Molar Refractivity 129.04

Admin

Created at
-
Updated at
30th Sep 2021