Structure Database (LMSD)

Common Name
Haploside F
Systematic Name
Synonyms
LM ID
LMPK12113206
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
BMSUUXFONFVKHS-DXYWFYFKSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-8-16(32)20(36)23(39)27(41-8)45-26-21(37)17(33)14(7-29)43-28(26)42-13-6-11(31)15-19(35)22(38)24(44-25(15)18(13)34)9-3-4-10(30)12(5-9)40-2/h3-6,8,14,16-17,20-21,23,26-34,36-39H,7H2,1-2H3/t8-,14+,16-,17+,20+,21-,23+,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0013
PubChem CID
44260005

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 2.37
Molar Refractivity 152.47

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Created at
-
Updated at
28th Nov 2021