Structure Database (LMSD)

Common Name
Isorhamnetin 3-(4'''-p-coumarylrobinobioside)
Systematic Name
Synonyms
LM ID
LMPK12112338
Formula
C37H38O18
Exact Mass
Calculate m/z
770.20582
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)
BRALEKVBUFQYGS-HLYLUYEOSA-N
InChi (Click to copy)
InChI=1S/C37H38O18/c1-15-33(54-25(42)10-5-16-3-7-18(38)8-4-16)30(46)32(48)36(51-15)50-14-24-27(43)29(45)31(47)37(53-24)55-35-28(44)26-21(41)12-19(39)13-23(26)52-34(35)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27,29-33,36-41,43,45-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,29-,30-,31+,32+,33-,36+,37-/m0/s1
SMILES (Click to copy)
C1(O)=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](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGA0024
PubChem CID
6450094

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 654.80
Topological Polar Surface Area 288.87
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 4.63
Molar Refractivity 191.82

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Created at
-
Updated at
11th Nov 2021