Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)
Synonyms
LM ID
LMPK12010164
Formula
C40H41O22
Exact Mass
Calculate m/z
873.208955
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)
MWFHUILXIXNBKO-ZGFFMVSDSA-O
InChi (Click to copy)
InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1/t27-,28-,32-,33-,34+,35+,36-,37-,39-,40-/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(=C(OC)C=4)O)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
FL7AACGL0055
PubChem CID
44256769

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 6
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 737.90
Topological Polar Surface Area 353.79
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 3.29
Molar Refractivity 209.63

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Created at
-
Updated at
20th Dec 2021