Structure Database (LMSD)

Systematic Name
Hirsutidin 3-glucoside
Synonyms
LM ID
LMPK12010420
Formula
C24H27O12
Exact Mass
Calculate m/z
507.150255
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HOQYXINLVDTZAR-BKSKZGTRSA-O
InChi (Click to copy)
InChI=1S/C24H26O12/c1-31-11-6-13(26)12-8-17(35-24-22(30)21(29)20(28)18(9-25)36-24)23(34-14(12)7-11)10-4-15(32-2)19(27)16(5-10)33-3/h4-8,18,20-22,24-25,28-30H,9H2,1-3H3,(H-,26,27)/p+1/t18-,20-,21+,22-,24-/m1/s1
SMILES (Click to copy)
C1(OC)C=C2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL7ACIGL0003
PubChem CID
44257023

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 427.30
Topological Polar Surface Area 180.90
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.71
Molar Refractivity 126.49

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Created at
-
Updated at
23rd Sep 2021