Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010173
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)
CJGMMNTVAMNBRH-KZUJSMBPSA-O
InChi (Click to copy)
InChI=1S/C56H58O30/c1-74-34-12-23(4-8-29(34)59)5-10-41(64)77-21-39-47(70)49(72)53(86-55-52(44(67)31(61)20-79-55)85-42(65)11-6-24-13-35(75-2)45(68)36(14-24)76-3)56(84-39)82-37-18-27-32(80-51(37)25-7-9-28(58)30(60)15-25)16-26(57)17-33(27)81-54-50(73)48(71)46(69)38(83-54)22-78-43(66)19-40(62)63/h4-18,31,38-39,44,46-50,52-56,61,67,69-73H,19-22H2,1-3H3,(H5-,57,58,59,60,62,63,64,65,68)/p+1/t31-,38-,39-,44+,46-,47-,48+,49+,50-,52-,53-,54-,55+,56-/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]4[C@H](OC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(OC)C(O)=CC=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
FL7AACGL0064
PubChem CID
44256778

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 459.54
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 30
logP 5.17
Molar Refractivity 292.92

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Created at
-
Updated at
9th Dec 2021