Structure Database (LMSD)

Systematic Name
Delphinidin 3-robinobioside-5-(6-(E)-ferulylglucoside)
Synonyms
LM ID
LMPK12010268
Formula
C43H49O24
Exact Mass
Calculate m/z
949.261385
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)
XSHPSKFSSTZIJP-WJFGPNPMSA-O
InChi (Click to copy)
InChI=1S/C43H48O24/c1-15-30(49)34(53)37(56)41(62-15)61-14-28-33(52)36(55)39(58)43(67-28)65-26-12-19-23(63-40(26)17-8-21(46)31(50)22(47)9-17)10-18(44)11-24(19)64-42-38(57)35(54)32(51)27(66-42)13-60-29(48)6-4-16-3-5-20(45)25(7-16)59-2/h3-12,15,27-28,30,32-39,41-43,49,51-58H,13-14H2,1-2H3,(H4-,44,45,46,47,48,50)/p+1/t15-,27+,28+,30-,32+,33-,34+,35-,36-,37+,38+,39+,41+,42+,43+/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=C(OC)C(O)=CC=3)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGA0009
PubChem CID
101085691

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 800.30
Topological Polar Surface Area 391.64
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 3.26
Molar Refractivity 228.95

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Created at
-
Updated at
4th Oct 2021