Structure Database (LMSD)

O O HO OH OH O HO HO OH + O OH HO OH O OH
Systematic Name
Cyanidin 3-robinobioside
Synonyms
LM ID
LMPK12010097
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)
USNPULRDBDVJAO-OYUKCYOPSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20-,21+,22-,23+,24+,26+,27+/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](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
FL7AACGA0003
PubChem CID
16212331

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
4th Oct 2021