Structure Database (LMSD)

Systematic Name
Cyanidin 3-(2G-xylosylrutinoside)
Synonyms
LM ID
LMPK12010124
Formula
C32H39O19
Exact Mass
Calculate m/z
727.20856
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)
ZSWXIMXLLJRVFT-FWYOKSRASA-O
InChi (Click to copy)
InChI=1S/C32H38O19/c1-10-21(38)24(41)27(44)30(47-10)46-9-20-23(40)25(42)29(51-31-26(43)22(39)17(37)8-45-31)32(50-20)49-19-7-13-15(35)5-12(33)6-18(13)48-28(19)11-2-3-14(34)16(36)4-11/h2-7,10,17,20-27,29-32,37-44H,8-9H2,1H3,(H3-,33,34,35,36)/p+1/t10-,17+,20+,21-,22-,23+,24+,25-,26+,27+,29+,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[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
FL7AACGL0015
PubChem CID
101921444

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 602.51
Topological Polar Surface Area 315.65
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 2.28
Molar Refractivity 173.11

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Created at
-
Updated at
25th Sep 2021