Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-caffeylglucoside)-5-(6'''-malonylglucoside)
Synonyms
LM ID
LMPK12010163
Formula
C39H39O22
Exact Mass
Calculate m/z
859.193305
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)
GETJVNWBYXAIFC-KMKFZPLVSA-O
InChi (Click to copy)
InChI=1S/C39H38O22/c40-17-9-23-18(24(10-17)58-38-35(53)33(51)32(50)27(60-38)14-56-30(48)12-28(45)46)11-25(37(57-23)16-3-5-20(42)22(44)8-16)59-39-36(54)34(52)31(49)26(61-39)13-55-29(47)6-2-15-1-4-19(41)21(43)7-15/h1-11,26-27,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/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](COC(=O)/C=C/C4C=CC(O)=C(O)C=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0054
PubChem CID
101586993

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 6
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 720.60
Topological Polar Surface Area 364.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 2.99
Molar Refractivity 204.75

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Created at
-
Updated at
20th Dec 2021