Structure Database (LMSD)

Common Name
Nepetin 7-rhamnoside-3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12111222
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)
IZTPDWABAMXXLT-YGRFFGGVSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-19(31)22(34)24(36)27(39-9)42-17-7-16-18(21(33)25(17)37-2)12(29)6-14(40-16)10-3-4-11(28)15(5-10)41-26-23(35)20(32)13(30)8-38-26/h3-7,9,13,19-20,22-24,26-28,30-36H,8H2,1-2H3/t9-,13+,19-,20-,22+,23+,24+,26-,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)=CC=1C1=CC(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FECGS0049
PubChem CID
44258521

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.67
Molar Refractivity 144.38

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Created at
-
Updated at
3rd Jan 2022