Structure Database (LMSD)

Common Name
Herbacetin 7-methyl ether 8-sophoroside
Systematic Name
Synonyms
LM ID
LMPK12113141
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
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)
IXGAHCAIEKZIDY-ZMKMTUMFSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-12-6-11(32)15-18(35)21(38)23(9-2-4-10(31)5-3-9)43-25(15)24(12)44-28-26(20(37)17(34)14(8-30)42-28)45-27-22(39)19(36)16(33)13(7-29)41-27/h2-6,13-14,16-17,19-20,22,26-34,36-39H,7-8H2,1H3/t13-,14-,16-,17-,19+,20+,22-,26-,27+,28+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O)C(=O)C2C(O)=CC(OC)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL5FFAGS0027
PubChem CID
44259957

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.92
Molar Refractivity 152.70

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Created at
-
Updated at
10th Dec 2021