Structure Database (LMSD)

Systematic Name
Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside)
Synonyms
LM ID
LMPK12010347
Formula
C55H61O30
Exact Mass
Calculate m/z
1201.324775
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)
SRALQJSERXBZGK-WHHDGUFZSA-O
InChi (Click to copy)
InChI=1S/C55H60O30/c1-73-29-9-21(10-30(74-2)41(29)62)5-7-38(59)77-19-36-44(65)47(68)49(70)53(84-36)79-24-15-26(57)25-17-34(82-55-50(71)46(67)43(64)35(18-56)83-55)52(80-28(25)16-24)23-13-27(58)40(61)33(14-23)81-54-51(72)48(69)45(66)37(85-54)20-78-39(60)8-6-22-11-31(75-3)42(63)32(12-22)76-4/h5-17,35-37,43-51,53-56,64-72H,18-20H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,51-,53-,54-,55-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=C(OC)C(O)=C(OC)C=3)=O)O2)=CC2[O+]=C(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0071
PubChem CID
44256952

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 1024.18
Topological Polar Surface Area 465.86
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 30
logP 4.16
Molar Refractivity 291.62

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Created at
-
Updated at
13th Dec 2021