Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-6-C-methylflavanone 7-xylosyl-(1->3)-xyloside
Synonyms
LM ID
LMPK12140134
Formula
C26H30O12
Exact Mass
Calculate m/z
534.17373
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KOZCDRWEXYNWCQ-VDUMXKSLSA-N
InChi (Click to copy)
InChI=1S/C26H30O12/c1-11-16(8-18-19(20(11)30)13(27)7-17(36-18)12-5-3-2-4-6-12)37-26-23(33)24(15(29)10-35-26)38-25-22(32)21(31)14(28)9-34-25/h2-6,8,14-15,17,21-26,28-33H,7,9-10H2,1H3/t14-,15-,17?,21+,22-,23-,24+,25+,26+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)CO2)C(C)=C(O)C2C(=O)CC(C3C=CC=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FA9GM0003
PubChem CID
42607853

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 461.76
Topological Polar Surface Area 190.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.55
Molar Refractivity 131.69

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Created at
-
Updated at
27th Sep 2021