Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010185
Formula
C54H55O28
Exact Mass
Calculate m/z
1151.287995
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)
PCZHGSBVVNVEOC-JPIXLSLKSA-O
InChi (Click to copy)
InChI=1S/C54H54O28/c55-26-8-1-23(2-9-26)5-13-39(62)73-20-35-42(65)46(69)49(72)53(80-35)82-51-47(70)44(67)37(21-74-40(63)14-6-24-3-10-27(56)11-4-24)81-54(51)78-34-18-29-32(76-50(34)25-7-12-30(58)31(59)15-25)16-28(57)17-33(29)77-52-48(71)45(68)43(66)36(79-52)22-75-41(64)19-38(60)61/h1-18,35-37,42-49,51-54,65-72H,19-22H2,(H5-,55,56,57,58,59,60,61,62,63)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/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=CC(O)=CC=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](COC(=O)CC(O)=O)O4)C=3C=2)O1)C(/C=C/C1C=CC(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0076
PubChem CID
44256790

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 984.02
Topological Polar Surface Area 452.08
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 28
logP 4.79
Molar Refractivity 279.78

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Created at
-
Updated at
9th Dec 2021