Structure Database (LMSD)

Systematic Name
Delphinidin 3-(diferuloyl)sophoroside-5-glucoside
Synonyms
LM ID
LMPK12010342
Formula
C53H57O28
Exact Mass
Calculate m/z
1141.303645
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)
ODYACVLCHZXDNX-YTCQAVQSSA-O
InChi (Click to copy)
InChI=1S/C53H56O28/c1-71-32-11-21(3-7-26(32)56)5-9-38(60)73-19-36-42(64)45(67)48(70)52(79-36)81-50-46(68)43(65)37(20-74-39(61)10-6-22-4-8-27(57)33(12-22)72-2)80-53(50)77-34-17-25-30(75-49(34)23-13-28(58)40(62)29(59)14-23)15-24(55)16-31(25)76-51-47(69)44(66)41(63)35(18-54)78-51/h3-17,35-37,41-48,50-54,63-70H,18-20H2,1-2H3,(H5-,55,56,57,58,59,60,61,62)/p+1/t35-,36-,37-,41-,42-,43-,44+,45+,46+,47-,48-,50-,51-,52+,53-/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)=C(OC)C=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0066
PubChem CID
101158321

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 8
Aromatic Rings 5
Rotatable Bonds 20
Van der Waals Molecular Volume 972.00
Topological Polar Surface Area 447.40
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 28
logP 4.49
Molar Refractivity 278.42

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Created at
-
Updated at
9th Dec 2021