Structure Database (LMSD)

Systematic Name
Delphinidin 3-[2-(6-feruloylglucoside)-6-p-coumaroylglucoside]-5-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010317
Formula
C55H57O30
Exact Mass
Calculate m/z
1197.293475
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/

String Representations

InChiKey (Click to copy)
GTFFIZJORYFPKL-UHZDDBHLSA-O
InChi (Click to copy)
InChI=1S/C55H56O30/c1-75-33-12-23(4-9-28(33)58)6-11-40(64)76-19-35-43(67)47(71)50(74)54(83-35)85-52-48(72)45(69)37(20-77-39(63)10-5-22-2-7-25(56)8-3-22)84-55(52)81-34-17-27-31(79-51(34)24-13-29(59)42(66)30(60)14-24)15-26(57)16-32(27)80-53-49(73)46(70)44(68)36(82-53)21-78-41(65)18-38(61)62/h2-17,35-37,43-50,52-55,67-74H,18-21H2,1H3,(H6-,56,57,58,59,60,61,62,63,64,66)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/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=C(OC)C(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
FL7AAGGL0041
PubChem CID
44256922

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 8
Aromatic Rings 5
Rotatable Bonds 23
Van der Waals Molecular Volume 1018.90
Topological Polar Surface Area 481.54
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 30
logP 4.51
Molar Refractivity 288.00

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Created at
-
Updated at
21st Dec 2021