Structure Database (LMSD)

Common Name
6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin
Systematic Name
Synonyms
LM ID
LMPK12110232
Formula
C33H38O18
Exact Mass
Calculate m/z
722.20582
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)
HJERPRJJPPOOLZ-IUVMVBMLSA-N
InChi (Click to copy)
InChI=1S/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16+,22-,23+,26+,27-,28+,29+,31-,32-,33?/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(=O)O)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL3FAACS0039
PubChem CID
127043393

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 616.78
Topological Polar Surface Area 318.71
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 2.56
Molar Refractivity 173.52

Admin

Created at
-
Updated at
4th Jan 2022