Structure Database (LMSD)

Common Name
6,8-Di-C-arabinopyranosylapometzgerin
Systematic Name
Synonyms
LM ID
LMPK12110876
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Curated
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)
FQRFXSMBZVUDEM-YIZDQYNQSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-38-14-4-8(3-10(29)24(14)39-2)13-5-9(28)15-20(34)16(26-22(36)18(32)11(30)6-40-26)21(35)17(25(15)42-13)27-23(37)19(33)12(31)7-41-27/h3-5,11-12,18-19,22-23,26-27,29-37H,6-7H2,1-2H3/t11-,12-,18-,19-,22+,23+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=C(O)C(OC)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FAKCS0001
PubChem CID
21722012

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.09
Molar Refractivity 143.61

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Created at
-
Updated at
9th Jan 2022