Structure Database (LMSD)

Systematic Name
Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside]-5-glucoside
Synonyms
LM ID
LMPK12010326
Formula
C42H47O23
Exact Mass
Calculate m/z
919.25082
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)
YLRJRFOZRJMCAN-ASCVUZHTSA-O
InChi (Click to copy)
InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15?,26?,27?,30-,31-,32+,33+,34?,35?,36?,37+,38+,40-,41-,42-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@@H]3OC(CO[C@@H]4OC(C)[C@H](OC(/C=C\C5C=CC(O)=CC=5)=O)C(O)[C@@H]4O)[C@@H](O)[C@H](O)C3O)=CC=2C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0050
PubChem CID
44256931

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 774.21
Topological Polar Surface Area 382.41
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 3.25
Molar Refractivity 222.40

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Updated at
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