Structure Database (LMSD)

Systematic Name
Malvidin 3-rutinoside
Synonyms
LM ID
LMPK12010376
Formula
C29H35O16
Exact Mass
Calculate m/z
639.192515
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YCDMGCUGMVVWAB-FCYARAGISA-O
InChi (Click to copy)
InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1/t10-,19+,20-,22+,23+,24-,25+,26+,28+,29+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=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](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0005
PubChem CID
101942241

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 536.60
Topological Polar Surface Area 252.89
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 2.69
Molar Refractivity 155.38

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Created at
-
Updated at
24th Sep 2021