Structure Database (LMSD)

Common Name
Herbacetin 8-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12113127
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
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)
NEXNCPZBXXOJGZ-YYRCZZSQSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c28-6-12-15(32)18(35)21(38)26(41-12)40-7-13-16(33)19(36)22(39)27(42-13)44-24-11(31)5-10(30)14-17(34)20(37)23(43-25(14)24)8-1-3-9(29)4-2-8/h1-5,12-13,15-16,18-19,21-22,26-33,35-39H,6-7H2/t12-,13-,15-,16-,18+,19+,21-,22-,26-,27+/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[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0013
PubChem CID
102154337

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 509.47
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.62
Molar Refractivity 147.82

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Created at
-
Updated at
21st Sep 2021