Structure Database (LMSD)

Common Name
Herbacetin 3-sophoroside-8-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113106
Formula
C33H40O22
Exact Mass
Calculate m/z
788.20113
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)
IQGKZHYKAGWLNS-CVFWACMRSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-13-17(40)21(44)24(47)31(49-13)53-27-12(39)5-11(38)16-20(43)29(26(52-28(16)27)9-1-3-10(37)4-2-9)54-33-30(23(46)19(42)15(8-36)51-33)55-32-25(48)22(45)18(41)14(7-35)50-32/h1-5,13-15,17-19,21-25,30-42,44-48H,6-8H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,30-,31+,32+,33+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=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(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGL0003
PubChem CID
11968590

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 644.86
Topological Polar Surface Area 375.02
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 22
logP 0.81
Molar Refractivity 183.60

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Created at
-
Updated at
10th Dec 2021