Structure Database (LMSD)

Systematic Name
Delphinidin 3-robinobioside-5-(6-(E)-p-coumarylglucoside)
Synonyms
LM ID
LMPK12010267
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)
XJYKTQOUFOKCDP-RQBCRNFFSA-O
InChi (Click to copy)
InChI=1S/C42H46O23/c1-15-29(48)33(52)36(55)40(60-15)59-14-27-32(51)35(54)38(57)42(65-27)63-25-12-20-23(61-39(25)17-8-21(45)30(49)22(46)9-17)10-19(44)11-24(20)62-41-37(56)34(53)31(50)26(64-41)13-58-28(47)7-4-16-2-5-18(43)6-3-16/h2-12,15,26-27,29,31-38,40-42,48,50-57H,13-14H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t15-,26+,27+,29-,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42+/m0/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](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGA0008
PubChem CID
101996807

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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Created at
-
Updated at
4th Oct 2021