Structure Database (LMSD)

Common Name
Orientin 7-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12110532
Formula
C21H20O14S
Exact Mass
Calculate m/z
528.057382
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)
LPBOXONDWRTDPQ-VPRICQMDSA-N
InChi (Click to copy)
InChI=1S/C21H20O14S/c22-6-14-17(27)18(28)19(29)21(34-14)16-13(35-36(30,31)32)5-11(26)15-10(25)4-12(33-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-24,26-29H,6H2,(H,30,31,32)/t14-,17-,18+,19-,21+/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)S(=O)(O)=O

Other Databases

METABOLOMICS ID
FL3FACCSS001
PubChem CID
44257969

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 410.17
Topological Polar Surface Area 246.72
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.85
Molar Refractivity 120.36

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Created at
-
Updated at
30th Sep 2021