Structure Database (LMSD)

Common Name
Variabiloside C
Systematic Name
Synonyms
LM ID
LMPK12111704
Formula
C42H46O22
Exact Mass
Calculate m/z
902.24808
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)
YUDSUZANKRPJIV-UVKOFWPCSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c1-16-28(48)31(51)34(54)40(58-16)57-15-25-38(63-26(47)11-4-17-2-7-19(44)8-3-17)33(53)36(56)42(62-25)64-39-30(50)27-22(46)12-21(59-41-35(55)32(52)29(49)24(14-43)61-41)13-23(27)60-37(39)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-29,31-36,38,40-46,48-49,51-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,31+,32-,33+,34+,35+,36+,38-,40+,41+,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0043
PubChem CID
13942392

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 764.10
Topological Polar Surface Area 360.86
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 3.82
Molar Refractivity 221.04

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Created at
-
Updated at
6th Jan 2022