Structure Database (LMSD)

Common Name
Spinacetin 3-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12112901
Formula
C29H34O18
Exact Mass
Calculate m/z
670.17452
Status
Active
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)
ZZNVCZGRNCQHCQ-JZSCMRTJSA-N
InChi (Click to copy)
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14-,15-,17-,18-,21+,22+,23-,24-,28-,29+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGL0012
PubChem CID
21676286

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 552.86
Topological Polar Surface Area 292.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.93
Molar Refractivity 159.25

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Created at
-
Updated at
25th Nov 2021