Structure Database (LMSD)

Common Name
Cyanidin 3-(6'',6'''-disinapylsophoroside)-5-glucoside
Systematic Name
3',4',7-Trihydroxy-5-(β-D-glucopyranosyloxy)-3-[6-O-[3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-2-O-[2-O-[3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-β-D-glucopyranosyl]-β-D-glucopyranosyloxy]anthocyanidin
Synonyms
LM ID
LMPK12010187
Formula
C55H61O29
Exact Mass
Calculate m/z
1185.32986
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/
Brassica oleracea (#3712)
Magnoliopsida (#3398)
Anthocyanin composition of Brassica oleracea cv. Red Danish,
Phytochemistry, 1977

String Representations

InChiKey (Click to copy)
OMKHCRCKDGASQY-OHVXOXKGSA-O
InChi (Click to copy)
InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)62)5-9-39(60)76-20-37-44(65)47(68)50(71)54(82-37)84-52-48(69)45(66)38(21-77-40(61)10-6-23-13-33(74-3)42(63)34(14-23)75-4)83-55(52)80-35-18-26-29(78-51(35)24-7-8-27(58)28(59)15-24)16-25(57)17-30(26)79-53-49(70)46(67)43(64)36(19-56)81-53/h5-18,36-38,43-50,52-56,64-71H,19-21H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t36-,37-,38-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)O[C@H]2OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3C=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3C=2)O1)C(/C=C/C1C=C(OC)C(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0078
PubChem CID
44256792

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 1015.39
Topological Polar Surface Area 445.63
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 29
logP 4.80
Molar Refractivity 289.86

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Created at
-
Updated at
2nd Dec 2024