Structure Database (LMSD)

Common Name
Apigenin 7-(6''-malonylneohesperidoside)
Systematic Name
Synonyms
LM ID
LMPK12110386
Formula
C30H32O17
Exact Mass
Calculate m/z
664.163955
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)
FZDRRQITRWLLCV-XUVHGVEMSA-N
InChi (Click to copy)
InChI=1S/C30H32O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-8,11,19,23-32,37-41H,9-10H2,1H3,(H,34,35)/t11-,19+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](OC2=CC3OC(C4C=CC(O)=CC=4)=CC(=O)C=3C(O)=C2)O1)(=O)CC(O)=O

Other Databases

METABOLOMICS ID
FL3FAAGS0052
PubChem CID
44257842

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 556.09
Topological Polar Surface Area 276.48
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 2.98
Molar Refractivity 158.71

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Created at
-
Updated at
26th Oct 2021