Structure Database (LMSD)

Common Name
Orientin 7-O-caffeate
Systematic Name
Synonyms
LM ID
LMPK12110511
Formula
C30H26O14
Exact Mass
Calculate m/z
610.13226
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)
JMVHKICEUAILDQ-AIQFJVKGSA-N
InChi (Click to copy)
InChI=1S/C30H26O14/c31-11-22-26(39)27(40)28(41)30(44-22)25-21(42-23(38)6-2-12-1-4-14(32)16(34)7-12)10-19(37)24-18(36)9-20(43-29(24)25)13-3-5-15(33)17(35)8-13/h1-10,22,26-28,30-35,37,39-41H,11H2/b6-2+/t22-,26-,27+,28-,30+/m1/s1
SMILES (Click to copy)
O(C1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1)C(/C=C/C1C=C(O)C(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL3FACCS0043
PubChem CID
101663391

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 510.90
Topological Polar Surface Area 249.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.45
Molar Refractivity 152.72

Admin

Created at
-
Updated at
30th Sep 2021