Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6-malonylglucoside)-7,3'-di-(6-feruloylglucoside)
Synonyms
LM ID
LMPK12010223
Formula
C56H59O30
Exact Mass
Calculate m/z
1211.309125
Status
Curated
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)
ANYMKWHMWQBQSY-LGWAIRDYSA-O
InChi (Click to copy)
InChI=1S/C56H58O30/c1-75-33-13-23(3-8-28(33)57)5-11-41(63)77-20-37-44(66)47(69)50(72)54(84-37)80-26-16-31(60)27-18-36(83-56-52(74)49(71)46(68)39(86-56)22-79-43(65)19-40(61)62)53(81-32(27)17-26)25-7-10-30(59)35(15-25)82-55-51(73)48(70)45(67)38(85-55)21-78-42(64)12-6-24-4-9-29(58)34(14-24)76-2/h3-18,37-39,44-52,54-56,66-74H,19-22H2,1-2H3,(H4-,57,58,59,60,61,62,63,64)/p+1/t37-,38-,39-,44-,45-,46-,47+,48+,49+,50-,51-,52-,54-,55-,56-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(OC)C=3)=O)O2)=CC2[O+]=C(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(OC)C=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0114
PubChem CID
44256828

Calculated Physicochemical Properties

Heavy Atoms 86
Rings 8
Aromatic Rings 5
Rotatable Bonds 24
Van der Waals Molecular Volume 1036.20
Topological Polar Surface Area 470.54
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 30
logP 4.46
Molar Refractivity 292.98

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Created at
-
Updated at
20th Dec 2021