Structure Database (LMSD)

O OH HO HO O O HO HO OH HO + O OH HO OH O
Systematic Name
6-Hydroxypelargonidin 3-rutinoside
Synonyms
LM ID
LMPK12010422
Formula
C27H31O15
Exact Mass
Calculate m/z
595.1663
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XIDHXEBXMRVDTC-LQDBSNMASA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-17(30)21(34)23(36)26(39-9)38-8-16-20(33)22(35)24(37)27(42-16)41-15-6-12-14(7-13(29)19(32)18(12)31)40-25(15)10-2-4-11(28)5-3-10/h2-7,9,16-17,20-24,26-27,30,33-37H,8H2,1H3,(H3-,28,29,31,32)/p+1/t9-,16+,17-,20+,21+,22-,23+,24+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(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](C)O4)O3)=CC=2C(O)=C1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AEAGL0001
PubChem CID
21579118

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 493.21
Topological Polar Surface Area 254.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.38
Molar Refractivity 143.94

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Created at
-
Updated at
24th Sep 2021