Structure Database (LMSD)

Common Name
Isorhamnetin 3-gentiotrioside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112360
Formula
C40H52O27
Exact Mass
Calculate m/z
964.269605
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)
LTMDRRVXDLERDM-DYYODSBASA-N
InChi (Click to copy)
InChI=1S/C40H52O27/c1-58-15-4-11(2-3-13(15)43)35-36(26(49)21-14(44)5-12(6-16(21)62-35)61-39-33(56)28(51)23(46)18(8-42)64-39)67-40-34(57)30(53)25(48)20(66-40)10-60-38-32(55)29(52)24(47)19(65-38)9-59-37-31(54)27(50)22(45)17(7-41)63-37/h2-6,17-20,22-25,27-34,37-48,50-57H,7-10H2,1H3/t17-,18-,19-,20-,22-,23-,24-,25-,27+,28+,29+,30+,31-,32-,33-,34-,37-,38-,39-,40+/m1/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=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0032
PubChem CID
44259374

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 797.55
Topological Polar Surface Area 445.24
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 27
logP 0.65
Molar Refractivity 224.17

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Created at
-
Updated at
25th Nov 2021