Structure Database (LMSD)

O O HO OH OH O HO HO OH OH + O HO OH OH O OH
Common Name
Vincanin B
Systematic Name
Delphinidin 3-(6-rhamnosylgalactoside)
Synonyms
LM ID
LMPK12010262
Formula
C27H31O16
Exact Mass
Calculate m/z
611.161215
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)
PLKUTZNSKRWCCA-IWFRRVTPSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,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)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AAGGA0003
PubChem CID
44256867

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 2.09
Molar Refractivity 145.61

Admin

Created at
-
Updated at
2nd Dec 2021