Structure Database (LMSD)

Common Name
Isoorientin 6''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110496
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
UUADGBNGCDJIKC-IDXXUKCSSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-8-19(32)22(35)25(38)27(40-8)39-7-16-20(33)23(36)24(37)26(42-16)18-13(31)6-15-17(21(18)34)12(30)5-14(41-15)9-2-3-10(28)11(29)4-9/h2-6,8,16,19-20,22-29,31-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25+,26-,27+/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)[C@H](C)O2)O1

Other Databases

METABOLOMICS ID
FL3FACCS0028
PubChem CID
23928129

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.41
Molar Refractivity 143.73

Admin

Created at
-
Updated at
3rd Nov 2021