Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(β-D-glucopyranosyl)caffeyl)-β-D-glucopyranosyl)-6-O-(trans-caffeyl)-β-D-glucopyranoside]-5-O-[β-D-glucopyranoside]
Synonyms
LM ID
LMPK12010211
Formula
C57H63O32
Exact Mass
Calculate m/z
1259.330255
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)
KRHKFNLZGHDXCP-JYHYGDQASA-O
InChi (Click to copy)
InChI=1S/C57H62O32/c58-17-35-41(68)45(72)49(76)54(85-35)82-32-15-24(60)14-31-25(32)16-34(52(81-31)23-5-8-27(62)30(65)13-23)84-57-53(48(75)44(71)38(88-57)20-80-39(66)9-3-21-1-6-26(61)29(64)11-21)89-56-51(78)47(74)43(70)37(87-56)19-79-40(67)10-4-22-2-7-28(63)33(12-22)83-55-50(77)46(73)42(69)36(18-59)86-55/h1-16,35-38,41-51,53-59,68-78H,17-20H2,(H5-,60,61,62,63,64,65,66,67)/p+1/t35-,36-,37-,38-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,53-,54-,55-,56+,57-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C=C2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C(O)=CC=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)=CC=12

Other Databases

METABOLOMICS ID
FL7AACGL0102
PubChem CID
44256816

Calculated Physicochemical Properties

Heavy Atoms 89
Rings 9
Aromatic Rings 5
Rotatable Bonds 21
Van der Waals Molecular Volume 1064.00
Topological Polar Surface Area 530.39
Hydrogen Bond Donors 19
Hydrogen Bond Acceptors 32
logP 3.37
Molar Refractivity 302.76

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Created at
-
Updated at
20th Dec 2021