Structure Database (LMSD)

Systematic Name
6-Hydroxydelphinidin 3-rutinoside
Synonyms
LM ID
LMPK12010429
Formula
C27H31O17
Exact Mass
Calculate m/z
627.15613
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)
ROXHSXZJNQVAKD-SFOXAOHTSA-O
InChi (Click to copy)
InChI=1S/C27H30O17/c1-7-16(31)21(36)23(38)26(41-7)40-6-15-20(35)22(37)24(39)27(44-15)43-14-4-9-13(5-12(30)19(34)17(9)32)42-25(14)8-2-10(28)18(33)11(29)3-8/h2-5,7,15-16,20-24,26-27,31,35-39H,6H2,1H3,(H5-,28,29,30,32,33,34)/p+1/t7-,15+,16-,20+,21+,22-,23+,24+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)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)=C1O

Other Databases

METABOLOMICS ID
FL7AEGGL0001
PubChem CID
101696908

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 510.79
Topological Polar Surface Area 295.12
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 17
logP 1.79
Molar Refractivity 147.27

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Created at
-
Updated at
24th Sep 2021