Structure Database (LMSD)

O O O O O O O O O O O O O O OH O O
Common Name
Hexaacetylpyracanthoside
Systematic Name
Synonyms
LM ID
LMPK12140369
Formula
C33H34O17
Exact Mass
Calculate m/z
702.179605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
NJOSVEIEKGHQHF-ANQOAZQMSA-N
InChi (Click to copy)
InChI=1S/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3/t25?,28-,30-,31+,32-,33-/m1/s1
SMILES (Click to copy)
C1C(O[C@H]2[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(C)=O)[C@@H](COC(=O)C)O2)=CC2OC(C3C=C(OC(=O)C)C(OC(C)=O)=CC=3)CC(=O)C=2C=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL2FACGS0011
PubChem CID
42607974

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 2
Rotatable Bonds 16
Van der Waals Molecular Volume 623.33
Topological Polar Surface Area 226.93
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 17
logP 4.13
Molar Refractivity 165.12

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Created at
-
Updated at
14th Oct 2021