Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-caffeyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010172
Formula
C55H57O30
Exact Mass
Calculate m/z
1197.293475
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)
UDNNIZSPJILZFJ-GWCBQTKKSA-O
InChi (Click to copy)
InChI=1S/C55H56O30/c1-74-34-12-23(13-35(75-2)44(34)68)5-10-41(65)84-51-43(67)31(61)19-78-54(51)85-52-48(72)46(70)38(20-76-40(64)9-4-22-3-7-27(57)29(59)11-22)83-55(52)81-36-17-26-32(79-50(36)24-6-8-28(58)30(60)14-24)15-25(56)16-33(26)80-53-49(73)47(71)45(69)37(82-53)21-77-42(66)18-39(62)63/h3-17,31,37-38,43,45-49,51-55,61,67,69-73H,18-21H2,1-2H3,(H6-,56,57,58,59,60,62,63,64,65,68)/p+1/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/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(O)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
FL7AACGL0063
PubChem CID
44256777

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 8
Aromatic Rings 5
Rotatable Bonds 23
Van der Waals Molecular Volume 1018.90
Topological Polar Surface Area 470.54
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 30
logP 4.87
Molar Refractivity 288.03

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Created at
-
Updated at
9th Dec 2021