Structure Database (LMSD)

Common Name
Hexandraside D
Systematic Name
Synonyms
LM ID
LMPK12112016
Formula
C39H50O19
Exact Mass
Calculate m/z
822.294636
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)
LMZZWQKHDOVICB-NZBQYGKQSA-N
InChi (Click to copy)
InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-31(49)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)36(33(56-34(19)23)17-7-9-18(51-5)10-8-17)58-39-32(50)35(25(43)16(4)53-39)57-37-30(48)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,35,37-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,35+,37-,38+,39-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0014
PubChem CID
20833234

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 719.65
Topological Polar Surface Area 303.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 4.40
Molar Refractivity 206.15

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Created at
-
Updated at
7th Jan 2022