Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside
Synonyms
LM ID
LMPK12010200
Formula
C58H65O31
Exact Mass
Calculate m/z
1257.35099
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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/
Arabidopsis (#3701)
Magnoliopsida (#3398)
Functional genomics by integrated analysis of metabolome and transcriptome of Arabidopsis plants over-expressing an MYB transcription factor,
Plant J, 2005

String Representations

InChiKey (Click to copy)
QPUCGPFRKWVURQ-LWSGIWERSA-O
InChi (Click to copy)
InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37-,38-,39-,42+,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55-,56-,57+,58-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](OC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)[C@@H](O)[C@H](O)CO2)[C@H](OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=2)O1)C(/C=C/C1C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0091
PubChem CID
101857956

Calculated Physicochemical Properties

Heavy Atoms 89
Rings 9
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 1072.51
Topological Polar Surface Area 488.16
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 31
logP 4.33
Molar Refractivity 306.02

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Created at
-
Updated at
29th Sep 2021