Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010303
Formula
C54H55O29
Exact Mass
Calculate m/z
1167.28291
Status
Curated
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/
Ajuga reptans (#38596)
Magnoliopsida (#3398)
Triacylated anthocyanins from Ajuga reptans flowers and cell cultures.,
Phytochemistry, 1996
Pubmed ID: 8728066

String Representations

InChiKey (Click to copy)
OAPIPBIVTBWOOF-ADWIULSRSA-O
InChi (Click to copy)
InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(62)74-19-34-42(66)46(70)49(73)53(81-34)83-51-47(71)44(68)36(20-75-39(63)12-6-23-3-9-26(56)10-4-23)82-54(51)79-33-17-28-31(77-50(33)24-13-29(58)41(65)30(59)14-24)15-27(57)16-32(28)78-52-48(72)45(69)43(67)35(80-52)21-76-40(64)18-37(60)61/h1-17,34-36,42-49,51-54,66-73H,18-21H2,(H6-,55,56,57,58,59,60,61,62,63,65)/p+1/t34-,35-,36-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=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=CC(O)=CC=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(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
FL7AAGGL0027
PubChem CID
44256908

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 992.81
Topological Polar Surface Area 472.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 29
logP 4.50
Molar Refractivity 281.44

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Created at
-
Updated at
18th Nov 2024